[3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

C27H32F2N8O — CID 145006681

IUPAC[3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)N5CCC(N(C)C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32F2N8O/c1-15(2)37-16(3)32-25-20(28)10-18(11-22(25)37)24-21(29)13-31-27(34-24)33-23-7-6-17(12-30-23)26(38)36-9-8-19(14-36)35(4)5/h6-7,10-13,15,19,26,38H,8-9,14H2,1-5H3,(H,30,31,33,34)
InChIKeyPMYKBIIZICKDBK-UHFFFAOYSA-N
MW522.60 g/mol
LogP4.43
Rot. Bonds7

About [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol

[3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (PubChem CID 145006681) has the molecular formula C27H32F2N8O and a molecular weight of 522.60 g/mol. Its IUPAC name is [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
PubChem CID145006681
Molecular FormulaC27H32F2N8O
Molecular Weight522.60 g/mol
Exact Mass522.27
IUPAC Name[3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)N5CCC(N(C)C)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32F2N8O/c1-15(2)37-16(3)32-25-20(28)10-18(11-22(25)37)24-21(29)13-31-27(34-24)33-23-7-6-17(12-30-23)26(38)36-9-8-19(14-36)35(4)5/h6-7,10-13,15,19,26,38H,8-9,14H2,1-5H3,(H,30,31,33,34)
InChIKeyPMYKBIIZICKDBK-UHFFFAOYSA-N
XLogP4.43
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol with MolForge

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Related Compounds

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N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
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US10696678, Example 27
CID 122657629
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
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1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
1,6-Naphthyridine-6(5H)-ethanamine, 2-[[5-fluoro-4-[4-fluoro-2-methyl-1-(1-methylethyl)-1H-benzimidazol-6-yl]-2-pyrimidinyl]amino]-7,8-dihydro-N,N-dimethyl-
CID 130196825

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The IUPAC name of [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol (CID 145006681) is [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol.
What is the SMILES notation for [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The canonical SMILES for [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(O)N5CCC(N(C)C)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
The InChIKey is PMYKBIIZICKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N8O/c1-15(2)37-16(3)32-25-20(28)10-18(11-22(25)37)24-21(29)13-31-27(34-24)33-23-7-6-17(12-30-23)26(38)36-9-8-19(14-36)35(4)5/h6-7,10-13,15,19,26,38H,8-9,14H2,1-5H3,(H,30,31,33,34).
What are the key properties of [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol?
[3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol has a molecular weight of 522.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)pyrrolidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 145006681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).