1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one

C40H56N10O5 — CID 159964255

About 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one

1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one (PubChem CID 159964255) has the molecular formula C40H56N10O5 and a molecular weight of 756.95 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
• PubChem CID: 159964255
• Molecular Formula: C40H56N10O5
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.44
• IUPAC Name: 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one
• SMILES: C.C.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)CCOC)c23)C1
• InChI: InChI=1S/C20H25N5O2.C18H23N5O3.2CH4/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13;1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18;;/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24);3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22);2*1H4/t14-;12-;;/m11../s1
• InChIKey: ODSLGALCHXIMAM-BEBFODJASA-N
• XLogP: 5.96
• TPSA: 191.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

The IUPAC name of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one (CID 159964255) is 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one.

What is the SMILES notation for 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

The canonical SMILES for 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one is C.C.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)C4CCCC4)c23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc3[nH]cc(C(=O)CCOC)c23)C1.

What is the InChIKey of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

The InChIKey is ODSLGALCHXIMAM-BEBFODJASA-N. The full InChI is InChI=1S/C20H25N5O2.C18H23N5O3.2CH4/c1-2-16(26)25-9-5-8-14(11-25)24-20-17-15(10-21-19(17)22-12-23-20)18(27)13-6-3-4-7-13;1-3-15(25)23-7-4-5-12(10-23)22-18-16-13(14(24)6-8-26-2)9-19-17(16)20-11-21-18;;/h2,10,12-14H,1,3-9,11H2,(H2,21,22,23,24);3,9,11-12H,1,4-8,10H2,2H3,(H2,19,20,21,22);2*1H4/t14-;12-;;/m11../s1.

What are the key properties of 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one?

1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one has a molecular weight of 756.95 g/mol, XLogP of 5.96, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-(cyclopentanecarbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;methane;3-methoxy-1-[4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 159964255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).