(3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine

C31H38N8O — CID 172623698

About (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine

(3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine (PubChem CID 172623698) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine.

Molecular Properties

• Compound Name: (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine
• PubChem CID: 172623698
• Molecular Formula: C31H38N8O
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.32
• IUPAC Name: (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine
• SMILES: CC(Nc1ccc(-c2cc3c(N4C5CCC4COC5)ncnc3[nH]2)cc1)c1cc(CN2CCC[C@@H](N)C2)ccn1
• InChI: InChI=1S/C31H38N8O/c1-20(28-13-21(10-11-33-28)15-38-12-2-3-23(32)16-38)36-24-6-4-22(5-7-24)29-14-27-30(37-29)34-19-35-31(27)39-25-8-9-26(39)18-40-17-25/h4-7,10-11,13-14,19-20,23,25-26,36H,2-3,8-9,12,15-18,32H2,1H3,(H,34,35,37)/t20?,23-,25?,26?/m1/s1
• InChIKey: NFPRXZPTDVSTNF-MJZKPUTMSA-N
• XLogP: 4.48
• TPSA: 108.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine?

The IUPAC name of (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine (CID 172623698) is (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine.

What is the SMILES notation for (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine?

The canonical SMILES for (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine is CC(Nc1ccc(-c2cc3c(N4C5CCC4COC5)ncnc3[nH]2)cc1)c1cc(CN2CCC[C@@H](N)C2)ccn1.

What is the InChIKey of (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine?

The InChIKey is NFPRXZPTDVSTNF-MJZKPUTMSA-N. The full InChI is InChI=1S/C31H38N8O/c1-20(28-13-21(10-11-33-28)15-38-12-2-3-23(32)16-38)36-24-6-4-22(5-7-24)29-14-27-30(37-29)34-19-35-31(27)39-25-8-9-26(39)18-40-17-25/h4-7,10-11,13-14,19-20,23,25-26,36H,2-3,8-9,12,15-18,32H2,1H3,(H,34,35,37)/t20?,23-,25?,26?/m1/s1.

What are the key properties of (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine?

(3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine has a molecular weight of 538.70 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[2-[1-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]methyl]piperidin-3-amine is sourced from PubChem (CID 172623698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).