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

C32H41F2N9 — CID 118860062

IUPACN-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(N2CCN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CC2)CC1
InChIInChI=1S/C32H41F2N9/c1-5-40-10-8-25(9-11-40)42-14-12-41(13-15-42)20-23-6-7-29(35-18-23)38-32-36-19-27(34)30(39-32)24-16-26(33)31-28(17-24)43(21(2)3)22(4)37-31/h6-7,16-19,21,25H,5,8-15,20H2,1-4H3,(H,35,36,38,39)
InChIKeyBARYUIHYAVLOCB-UHFFFAOYSA-N
MW589.74 g/mol
LogP5.40
Rot. Bonds8

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

N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118860062) has the molecular formula C32H41F2N9 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118860062
Molecular FormulaC32H41F2N9
Molecular Weight589.74 g/mol
Exact Mass589.35
IUPAC NameN-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCCN1CCC(N2CCN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CC2)CC1
InChIInChI=1S/C32H41F2N9/c1-5-40-10-8-25(9-11-40)42-14-12-41(13-15-42)20-23-6-7-29(35-18-23)38-32-36-19-27(34)30(39-32)24-16-26(33)31-28(17-24)43(21(2)3)22(4)37-31/h6-7,16-19,21,25H,5,8-15,20H2,1-4H3,(H,35,36,38,39)
InChIKeyBARYUIHYAVLOCB-UHFFFAOYSA-N
XLogP5.40
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118860062) is N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC(N2CCN(Cc3ccc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)nc3)CC2)CC1.
What is the InChIKey of N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is BARYUIHYAVLOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N9/c1-5-40-10-8-25(9-11-40)42-14-12-41(13-15-42)20-23-6-7-29(35-18-23)38-32-36-19-27(34)30(39-32)24-16-26(33)31-28(17-24)43(21(2)3)22(4)37-31/h6-7,16-19,21,25H,5,8-15,20H2,1-4H3,(H,35,36,38,39).
What are the key properties of N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 589.74 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118860062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).