[4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C51H68Cl2N14O6 — CID 145138831

About [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 145138831) has the molecular formula C51H68Cl2N14O6 and a molecular weight of 1044.10 g/mol. Its IUPAC name is [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• PubChem CID: 145138831
• Molecular Formula: C51H68Cl2N14O6
• Molecular Weight: 1044.10 g/mol
• Exact Mass: 1042.48
• IUPAC Name: [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
• SMILES: CCCCN(CCO)C1CCN(C(=O)c2ccc(Nc3nc(NC)c4c(Cl)c[nH]c4n3)c(OC)c2)CC1.CCNc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(Cl)c12
• InChI: InChI=1S/C26H36ClN7O3.C25H32ClN7O3/c1-4-5-10-33(13-14-35)18-8-11-34(12-9-18)25(36)17-6-7-20(21(15-17)37-3)30-26-31-23(28-2)22-19(27)16-29-24(22)32-26;1-3-27-22-21-18(26)15-28-23(21)31-25(30-22)29-19-5-4-16(14-20(19)35-2)24(34)33-8-6-17(7-9-33)32-10-12-36-13-11-32/h6-7,15-16,18,35H,4-5,8-14H2,1-3H3,(H3,28,29,30,31,32);4-5,14-15,17H,3,6-13H2,1-2H3,(H3,27,28,29,30,31)
• InChIKey: ZGYDGCWBTMYQKO-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 226.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1044.10
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The IUPAC name of [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 145138831) is [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CCCCN(CCO)C1CCN(C(=O)c2ccc(Nc3nc(NC)c4c(Cl)c[nH]c4n3)c(OC)c2)CC1.CCNc1nc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(Cl)c12.

What is the InChIKey of [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

The InChIKey is ZGYDGCWBTMYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN7O3.C25H32ClN7O3/c1-4-5-10-33(13-14-35)18-8-11-34(12-9-18)25(36)17-6-7-20(21(15-17)37-3)30-26-31-23(28-2)22-19(27)16-29-24(22)32-26;1-3-27-22-21-18(26)15-28-23(21)31-25(30-22)29-19-5-4-16(14-20(19)35-2)24(34)33-8-6-17(7-9-33)32-10-12-36-13-11-32/h6-7,15-16,18,35H,4-5,8-14H2,1-3H3,(H3,28,29,30,31,32);4-5,14-15,17H,3,6-13H2,1-2H3,(H3,27,28,29,30,31).

What are the key properties of [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?

[4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 1044.10 g/mol, XLogP of 7.84, 18 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[butyl(2-hydroxyethyl)amino]piperidin-1-yl]-[4-[[5-chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;[4-[[5-chloro-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 145138831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).