2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

C25H27ClN6O2 — CID 118313584

IUPAC2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H27ClN6O2/c26-21-11-17(4-5-18(21)15-33)12-28-22-20(23(34)29-13-19-3-1-2-9-27-19)14-30-24(31-22)32-10-8-25(16-32)6-7-25/h1-5,9,11,14,33H,6-8,10,12-13,15-16H2,(H,29,34)(H,28,30,31)
InChIKeyBGOHNHWDTNKNBA-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.55
Rot. Bonds8

About 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118313584) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID118313584
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H27ClN6O2/c26-21-11-17(4-5-18(21)15-33)12-28-22-20(23(34)29-13-19-3-1-2-9-27-19)14-30-24(31-22)32-10-8-25(16-32)6-7-25/h1-5,9,11,14,33H,6-8,10,12-13,15-16H2,(H,29,34)(H,28,30,31)
InChIKeyBGOHNHWDTNKNBA-UHFFFAOYSA-N
XLogP3.55
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 118313551
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(4-fluorophenyl)methyl]-2-[2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidine-5-carboxamide
CID 118313578
4-[[2-(5-chloro-2-fluorophenyl)-5-(2-hydroxypropan-2-yl)-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 122682400
1-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[[3-chloro-2-(hydroxymethyl)phenyl]methyl]imidazole-4-carboxamide
CID 124122401
N-[[3-chloro-5-fluoro-2-(hydroxymethyl)phenyl]methyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide
CID 124122491
N-[[3-chloro-2-(hydroxymethyl)phenyl]methyl]-1-[2-(4-fluoroanilino)-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
CID 124122664
N-[[3-chloro-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(3,3-difluorocyclobutyl)amino]-5-methylpyrimidin-4-yl]imidazole-4-carboxamide
CID 124122700
(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide
CID 145481363
4-[(3-chlorophenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 18762632
(S)-4-((3-chlorobenzyl)amino)-2-(2-(hydroxymethyl)pyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 20607191
2,6-dichloro-N-[2-[[2-[2-hydroxyethyl(methyl)amino]-6-methylpyrimidin-4-yl]amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide
CID 59617937
2,6-dichloro-N-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-pyridinyl]-4-(hydroxymethyl)benzamide
CID 59618263

Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118313584) is 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is O=C(NCc1ccccn1)c1cnc(N2CCC3(CC3)C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is BGOHNHWDTNKNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c26-21-11-17(4-5-18(21)15-33)12-28-22-20(23(34)29-13-19-3-1-2-9-27-19)14-30-24(31-22)32-10-8-25(16-32)6-7-25/h1-5,9,11,14,33H,6-8,10,12-13,15-16H2,(H,29,34)(H,28,30,31).
What are the key properties of 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide?
2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 478.98 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-5-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118313584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).