methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)

C201H216N40O12 — CID 160663448

About methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)

methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one) (PubChem CID 160663448) has the molecular formula C201H216N40O12 and a molecular weight of 3384.21 g/mol. Its IUPAC name is methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one).

Molecular Properties

• Compound Name: methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)
• PubChem CID: 160663448
• Molecular Formula: C201H216N40O12
• Molecular Weight: 3384.21 g/mol
• Exact Mass: 3381.75
• IUPAC Name: methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)
• SMILES: C.C=C(C#CC)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1
• InChI: InChI=1S/2C34H37N7O2.2C33H35N7O2.2C33H34N6O2.CH4/c2*1-3-5-24(2)38-27-6-4-13-41(22-27)29-11-12-35-28(19-29)20-30(42)18-25-7-9-26(10-8-25)32-21-31-33(39-32)36-23-37-34(31)40-14-16-43-17-15-40;2*1-3-4-23(2)37-26-10-12-40(21-26)28-9-11-34-27(18-28)19-29(41)17-24-5-7-25(8-6-24)31-20-30-32(38-31)35-22-36-33(30)39-13-15-42-16-14-39;2*1-3-4-23(2)15-25-20-39(21-25)28-9-10-34-27(17-28)18-29(40)16-24-5-7-26(8-6-24)31-19-30-32(37-31)35-22-36-33(30)38-11-13-41-14-12-38;/h2*7-12,19,21,23,27,38H,2,4,6,13-18,20,22H2,1H3,(H,36,37,39);2*5-9,11,18,20,22,26,37H,2,10,12-17,19,21H2,1H3,(H,35,36,38);2*5-10,17,19,22,25H,2,11-16,18,20-21H2,1H3,(H,35,36,37);1H4
• InChIKey: RLZAIVILGNDOKK-UHFFFAOYSA-N
• XLogP: 26.31
• TPSA: 571.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 46
• Rotatable Bonds: 54
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3384.21
LogP ≤ 5	26.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)?

The IUPAC name of methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one) (CID 160663448) is methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one).

What is the SMILES notation for methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)?

The canonical SMILES for methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one) is C.C=C(C#CC)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)CC1CN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.C=C(C#CC)NC1CCN(c2ccnc(CC(=O)Cc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)c2)C1.

What is the InChIKey of methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)?

The InChIKey is RLZAIVILGNDOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H37N7O2.2C33H35N7O2.2C33H34N6O2.CH4/c2*1-3-5-24(2)38-27-6-4-13-41(22-27)29-11-12-35-28(19-29)20-30(42)18-25-7-9-26(10-8-25)32-21-31-33(39-32)36-23-37-34(31)40-14-16-43-17-15-40;2*1-3-4-23(2)37-26-10-12-40(21-26)28-9-11-34-27(18-28)19-29(41)17-24-5-7-25(8-6-24)31-20-30-32(38-31)35-22-36-33(30)39-13-15-42-16-14-39;2*1-3-4-23(2)15-25-20-39(21-25)28-9-10-34-27(17-28)18-29(40)16-24-5-7-26(8-6-24)31-19-30-32(37-31)35-22-36-33(30)38-11-13-41-14-12-38;/h2*7-12,19,21,23,27,38H,2,4,6,13-18,20,22H2,1H3,(H,36,37,39);2*5-9,11,18,20,22,26,37H,2,10,12-17,19,21H2,1H3,(H,35,36,38);2*5-10,17,19,22,25H,2,11-16,18,20-21H2,1H3,(H,35,36,37);1H4.

What are the key properties of methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one)?

methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one) has a molecular weight of 3384.21 g/mol, XLogP of 26.31, 54 rotatable bonds, 10 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for methane;bis(1-[4-[3-(2-methylidenepent-3-ynyl)azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one);bis(1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)pyrrolidin-1-yl]-2-pyridinyl]propan-2-one) is sourced from PubChem (CID 160663448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).