5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C29H35F2N9 — CID 118860243

IUPAC5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N6CCNCC6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H35F2N9/c1-18(2)40-19(3)35-28-23(30)14-20(15-25(28)40)27-24(31)17-34-29(37-27)36-26-5-4-22(16-33-26)38-10-6-21(7-11-38)39-12-8-32-9-13-39/h4-5,14-18,21,32H,6-13H2,1-3H3,(H,33,34,36,37)
InChIKeyPNKIXSIOAZZJHV-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.67
Rot. Bonds6

About 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine

5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 118860243) has the molecular formula C29H35F2N9 and a molecular weight of 547.66 g/mol. Its IUPAC name is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID118860243
Molecular FormulaC29H35F2N9
Molecular Weight547.66 g/mol
Exact Mass547.30
IUPAC Name5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N6CCNCC6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H35F2N9/c1-18(2)40-19(3)35-28-23(30)14-20(15-25(28)40)27-24(31)17-34-29(37-27)36-26-5-4-22(16-33-26)38-10-6-21(7-11-38)39-12-8-32-9-13-39/h4-5,14-18,21,32H,6-13H2,1-3H3,(H,33,34,36,37)
InChIKeyPNKIXSIOAZZJHV-UHFFFAOYSA-N
XLogP4.67
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 118860243) is 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N6CCNCC6)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is PNKIXSIOAZZJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N9/c1-18(2)40-19(3)35-28-23(30)14-20(15-25(28)40)27-24(31)17-34-29(37-27)36-26-5-4-22(16-33-26)38-10-6-21(7-11-38)39-12-8-32-9-13-39/h4-5,14-18,21,32H,6-13H2,1-3H3,(H,33,34,36,37).
What are the key properties of 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 547.66 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 118860243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).