5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine

C22H21ClFN7O — CID 176882859

IUPAC5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine
SMILESCOCc1cc(Nc2ncc(Cl)c(-c3cc(F)c4nc5n(c4c3)CCCN5C)n2)ccn1
InChIInChI=1S/C22H21ClFN7O/c1-30-6-3-7-31-18-9-13(8-17(24)20(18)29-22(30)31)19-16(23)11-26-21(28-19)27-14-4-5-25-15(10-14)12-32-2/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,25,26,27,28)
InChIKeyJQIXMDAYQIBIAK-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.41
Rot. Bonds5

About 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine

5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine (PubChem CID 176882859) has the molecular formula C22H21ClFN7O and a molecular weight of 453.91 g/mol. Its IUPAC name is 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine
PubChem CID176882859
Molecular FormulaC22H21ClFN7O
Molecular Weight453.91 g/mol
Exact Mass453.15
IUPAC Name5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine
SMILESCOCc1cc(Nc2ncc(Cl)c(-c3cc(F)c4nc5n(c4c3)CCCN5C)n2)ccn1
InChIInChI=1S/C22H21ClFN7O/c1-30-6-3-7-31-18-9-13(8-17(24)20(18)29-22(30)31)19-16(23)11-26-21(28-19)27-14-4-5-25-15(10-14)12-32-2/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,25,26,27,28)
InChIKeyJQIXMDAYQIBIAK-UHFFFAOYSA-N
XLogP4.41
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine with MolForge

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Related Compounds

1-[(3R,4R)-4-[[5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-hydroxypiperidin-1-yl]-2-methoxyethanone
CID 176882910
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
CID 171660311
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657632
1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one
CID 177342494
(3S)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methylbutan-2-ol
CID 171659810
[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol
CID 171660721
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
5-fluoro-4-[(1R)-5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 122666613
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-[(1S)-5-fluoro-1-(methoxymethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-amine
CID 122657617
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine (CID 176882859) is 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine is COCc1cc(Nc2ncc(Cl)c(-c3cc(F)c4nc5n(c4c3)CCCN5C)n2)ccn1.
What is the InChIKey of 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine?
The InChIKey is JQIXMDAYQIBIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN7O/c1-30-6-3-7-31-18-9-13(8-17(24)20(18)29-22(30)31)19-16(23)11-26-21(28-19)27-14-4-5-25-15(10-14)12-32-2/h4-5,8-11H,3,6-7,12H2,1-2H3,(H,25,26,27,28).
What are the key properties of 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine?
5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine has a molecular weight of 453.91 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(9-fluoro-1-methyl-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)-N-[2-(methoxymethyl)-4-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 176882859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).