1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one

C43H52Cl2N12O3 — CID 157269132

About 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 157269132) has the molecular formula C43H52Cl2N12O3 and a molecular weight of 855.88 g/mol. Its IUPAC name is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 157269132
• Molecular Formula: C43H52Cl2N12O3
• Molecular Weight: 855.88 g/mol
• Exact Mass: 854.37
• IUPAC Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.COCCC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
• InChI: InChI=1S/C22H27ClN6O.C21H25ClN6O2/c1-14(2)8-20(30)29-7-3-4-15(13-29)10-25-19-5-6-24-22(28-19)18-12-27-21-17(18)9-16(23)11-26-21;1-30-8-5-19(29)28-7-2-3-14(13-28)10-24-18-4-6-23-21(27-18)17-12-26-20-16(17)9-15(22)11-25-20/h5-6,9,11-12,14-15H,3-4,7-8,10,13H2,1-2H3,(H,26,27)(H,24,25,28);4,6,9,11-12,14H,2-3,5,7-8,10,13H2,1H3,(H,25,26)(H,23,24,27)
• InChIKey: AYIHKXMMTMXBKY-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 182.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.88
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one (CID 157269132) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.COCCC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.

What is the InChIKey of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?

The InChIKey is AYIHKXMMTMXBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O.C21H25ClN6O2/c1-14(2)8-20(30)29-7-3-4-15(13-29)10-25-19-5-6-24-22(28-19)18-12-27-21-17(18)9-16(23)11-26-21;1-30-8-5-19(29)28-7-2-3-14(13-28)10-24-18-4-6-23-21(27-18)17-12-26-20-16(17)9-15(22)11-25-20/h5-6,9,11-12,14-15H,3-4,7-8,10,13H2,1-2H3,(H,26,27)(H,24,25,28);4,6,9,11-12,14H,2-3,5,7-8,10,13H2,1H3,(H,25,26)(H,23,24,27).

What are the key properties of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 855.88 g/mol, XLogP of 7.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methoxypropan-1-one;1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 157269132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).