(2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one

C25H27ClN8O2 — CID 56673947

IUPAC(2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one
SMILESCOc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C25H27ClN8O2/c1-16(27)24(35)33-11-9-32(10-12-33)17-6-7-19(21(13-17)36-2)30-25-29-14-18(26)23(31-25)20-15-28-22-5-3-4-8-34(20)22/h3-8,13-16H,9-12,27H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyRBHXOMJETACHEF-INIZCTEOSA-N
MW507.00 g/mol
LogP3.19
Rot. Bonds6

About (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one

(2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one (PubChem CID 56673947) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one
PubChem CID56673947
Molecular FormulaC25H27ClN8O2
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Name(2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one
SMILESCOc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C25H27ClN8O2/c1-16(27)24(35)33-11-9-32(10-12-33)17-6-7-19(21(13-17)36-2)30-25-29-14-18(26)23(31-25)20-15-28-22-5-3-4-8-34(20)22/h3-8,13-16H,9-12,27H2,1-2H3,(H,29,30,31)/t16-/m0/s1
InChIKeyRBHXOMJETACHEF-INIZCTEOSA-N
XLogP3.19
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one (CID 56673947) is (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one is COc1cc(N2CCN(C(=O)[C@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.
What is the InChIKey of (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one?
The InChIKey is RBHXOMJETACHEF-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c1-16(27)24(35)33-11-9-32(10-12-33)17-6-7-19(21(13-17)36-2)30-25-29-14-18(26)23(31-25)20-15-28-22-5-3-4-8-34(20)22/h3-8,13-16H,9-12,27H2,1-2H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one has a molecular weight of 507.00 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 56673947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).