N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine

C27H28F2N8O — CID 118700816

IUPACN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(ccn5CC5COCCN5)n4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H28F2N8O/c1-15(2)37-16(3)32-26-19(28)10-17(11-23(26)37)25-20(29)12-31-27(35-25)34-24-5-4-22-21(33-24)6-8-36(22)13-18-14-38-9-7-30-18/h4-6,8,10-12,15,18,30H,7,9,13-14H2,1-3H3,(H,31,33,34,35)
InChIKeyQMMCNAONHLYHRI-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.74
Rot. Bonds6

About N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine

N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine (PubChem CID 118700816) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine.

Molecular Properties

Compound NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine
PubChem CID118700816
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC NameN-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(ccn5CC5COCCN5)n4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H28F2N8O/c1-15(2)37-16(3)32-26-19(28)10-17(11-23(26)37)25-20(29)12-31-27(35-25)34-24-5-4-22-21(33-24)6-8-36(22)13-18-14-38-9-7-30-18/h4-6,8,10-12,15,18,30H,7,9,13-14H2,1-3H3,(H,31,33,34,35)
InChIKeyQMMCNAONHLYHRI-UHFFFAOYSA-N
XLogP4.74
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine?
The IUPAC name of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine (CID 118700816) is N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine.
What is the SMILES notation for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine?
The canonical SMILES for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(ccn5CC5COCCN5)n4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine?
The InChIKey is QMMCNAONHLYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c1-15(2)37-16(3)32-26-19(28)10-17(11-23(26)37)25-20(29)12-31-27(35-25)34-24-5-4-22-21(33-24)6-8-36(22)13-18-14-38-9-7-30-18/h4-6,8,10-12,15,18,30H,7,9,13-14H2,1-3H3,(H,31,33,34,35).
What are the key properties of N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine?
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine has a molecular weight of 518.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-1-(morpholin-3-ylmethyl)pyrrolo[3,2-b]pyridin-5-amine is sourced from PubChem (CID 118700816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).