(2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one

C27H27ClFN7O4 — CID 59291047

About (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one

(2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one (PubChem CID 59291047) has the molecular formula C27H27ClFN7O4 and a molecular weight of 568.01 g/mol. Its IUPAC name is (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
• PubChem CID: 59291047
• Molecular Formula: C27H27ClFN7O4
• Molecular Weight: 568.01 g/mol
• Exact Mass: 567.18
• IUPAC Name: (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one
• SMILES: COc1cc(N2CC3CN(C(=O)[C@H](C)O)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1
• InChI: InChI=1S/C27H27ClFN7O4/c1-15(37)26(38)35-13-17-11-34(12-18(14-35)40-17)16-5-6-21(23(8-16)39-2)32-27-31-9-19(28)24(33-27)22-10-30-25-20(29)4-3-7-36(22)25/h3-10,15,17-18,37H,11-14H2,1-2H3,(H,31,32,33)/t15-,17?,18?/m0/s1
• InChIKey: NSZRWSJFGURCTM-ZLPCBKJTSA-N
• XLogP: 3.13
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.01
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one (CID 59291047) is (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one is COc1cc(N2CC3CN(C(=O)[C@H](C)O)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1.

What is the InChIKey of (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?

The InChIKey is NSZRWSJFGURCTM-ZLPCBKJTSA-N. The full InChI is InChI=1S/C27H27ClFN7O4/c1-15(37)26(38)35-13-17-11-34(12-18(14-35)40-17)16-5-6-21(23(8-16)39-2)32-27-31-9-19(28)24(33-27)22-10-30-25-20(29)4-3-7-36(22)25/h3-10,15,17-18,37H,11-14H2,1-2H3,(H,31,32,33)/t15-,17?,18?/m0/s1.

What are the key properties of (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one?

(2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one has a molecular weight of 568.01 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[7-[4-[[5-chloro-4-(8-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 59291047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).