1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide

C23H29ClN8O — CID 163367863

IUPAC1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide
SMILESC[C@H]1CNCCN1c1ncc(Cl)c(N2CC(C(=O)NC(C)(C)c3cnc4ccccn34)C2)n1
InChIInChI=1S/C23H29ClN8O/c1-15-10-25-7-9-31(15)22-27-11-17(24)20(28-22)30-13-16(14-30)21(33)29-23(2,3)18-12-26-19-6-4-5-8-32(18)19/h4-6,8,11-12,15-16,25H,7,9-10,13-14H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyQWUWWVNMDGCKNW-HNNXBMFYSA-N
MW468.99 g/mol
LogP2.06
Rot. Bonds5

About 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide

1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide (PubChem CID 163367863) has the molecular formula C23H29ClN8O and a molecular weight of 468.99 g/mol. Its IUPAC name is 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide
PubChem CID163367863
Molecular FormulaC23H29ClN8O
Molecular Weight468.99 g/mol
Exact Mass468.22
IUPAC Name1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide
SMILESC[C@H]1CNCCN1c1ncc(Cl)c(N2CC(C(=O)NC(C)(C)c3cnc4ccccn34)C2)n1
InChIInChI=1S/C23H29ClN8O/c1-15-10-25-7-9-31(15)22-27-11-17(24)20(28-22)30-13-16(14-30)21(33)29-23(2,3)18-12-26-19-6-4-5-8-32(18)19/h4-6,8,11-12,15-16,25H,7,9-10,13-14H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyQWUWWVNMDGCKNW-HNNXBMFYSA-N
XLogP2.06
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.99
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
The IUPAC name of 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide (CID 163367863) is 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide is C[C@H]1CNCCN1c1ncc(Cl)c(N2CC(C(=O)NC(C)(C)c3cnc4ccccn34)C2)n1.
What is the InChIKey of 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
The InChIKey is QWUWWVNMDGCKNW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29ClN8O/c1-15-10-25-7-9-31(15)22-27-11-17(24)20(28-22)30-13-16(14-30)21(33)29-23(2,3)18-12-26-19-6-4-5-8-32(18)19/h4-6,8,11-12,15-16,25H,7,9-10,13-14H2,1-3H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide?
1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide has a molecular weight of 468.99 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-N-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 163367863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).