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

C26H28ClN7O2 — CID 59291095

IUPAC(2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(C2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C26H28ClN7O2/c1-16(28)25(35)33-11-8-17(9-12-33)18-6-7-20(22(13-18)36-2)31-26-30-14-19(27)24(32-26)21-15-29-23-5-3-4-10-34(21)23/h3-7,10,13-17H,8-9,11-12,28H2,1-2H3,(H,30,31,32)/t16-/m1/s1
InChIKeyXARKELOUDYWDSZ-MRXNPFEDSA-N
MW506.01 g/mol
LogP4.25
Rot. Bonds6

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

(2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one (PubChem CID 59291095) has the molecular formula C26H28ClN7O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one
PubChem CID59291095
Molecular FormulaC26H28ClN7O2
Molecular Weight506.01 g/mol
Exact Mass505.20
IUPAC Name(2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one
SMILESCOc1cc(C2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1
InChIInChI=1S/C26H28ClN7O2/c1-16(28)25(35)33-11-8-17(9-12-33)18-6-7-20(22(13-18)36-2)31-26-30-14-19(27)24(32-26)21-15-29-23-5-3-4-10-34(21)23/h3-7,10,13-17H,8-9,11-12,28H2,1-2H3,(H,30,31,32)/t16-/m1/s1
InChIKeyXARKELOUDYWDSZ-MRXNPFEDSA-N
XLogP4.25
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one (CID 59291095) is (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one is COc1cc(C2CCN(C(=O)[C@@H](C)N)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1.
What is the InChIKey of (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one?
The InChIKey is XARKELOUDYWDSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H28ClN7O2/c1-16(28)25(35)33-11-8-17(9-12-33)18-6-7-20(22(13-18)36-2)31-26-30-14-19(27)24(32-26)21-15-29-23-5-3-4-10-34(21)23/h3-7,10,13-17H,8-9,11-12,28H2,1-2H3,(H,30,31,32)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one?
(2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one has a molecular weight of 506.01 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 59291095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).