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

C30H37F2N7O — CID 146604505

IUPAC1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
SMILESCCN1CCC(C(O)(CC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C30H37F2N7O/c1-6-30(40,21-10-12-38(7-2)13-11-21)22-8-9-26(33-16-22)36-29-34-17-24(32)27(37-29)20-14-23(31)28-25(15-20)39(18(3)4)19(5)35-28/h8-9,14-18,21,40H,6-7,10-13H2,1-5H3,(H,33,34,36,37)
InChIKeyAEKICLNNVPAEKM-UHFFFAOYSA-N
MW549.67 g/mol
LogP6.13
Rot. Bonds8

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

1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol (PubChem CID 146604505) has the molecular formula C30H37F2N7O and a molecular weight of 549.67 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
PubChem CID146604505
Molecular FormulaC30H37F2N7O
Molecular Weight549.67 g/mol
Exact Mass549.30
IUPAC Name1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
SMILESCCN1CCC(C(O)(CC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C30H37F2N7O/c1-6-30(40,21-10-12-38(7-2)13-11-21)22-8-9-26(33-16-22)36-29-34-17-24(32)27(37-29)20-14-23(31)28-25(15-20)39(18(3)4)19(5)35-28/h8-9,14-18,21,40H,6-7,10-13H2,1-5H3,(H,33,34,36,37)
InChIKeyAEKICLNNVPAEKM-UHFFFAOYSA-N
XLogP6.13
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol?
The IUPAC name of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol (CID 146604505) is 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol.
What is the SMILES notation for 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol?
The canonical SMILES for 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol is CCN1CCC(C(O)(CC)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol?
The InChIKey is AEKICLNNVPAEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O/c1-6-30(40,21-10-12-38(7-2)13-11-21)22-8-9-26(33-16-22)36-29-34-17-24(32)27(37-29)20-14-23(31)28-25(15-20)39(18(3)4)19(5)35-28/h8-9,14-18,21,40H,6-7,10-13H2,1-5H3,(H,33,34,36,37).
What are the key properties of 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol?
1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol has a molecular weight of 549.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 146604505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).