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

C32H41F2N9 — CID 118859795

IUPACN-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N6CCC(N(C)C)CC6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H41F2N9/c1-20(2)43-21(3)37-31-26(33)16-22(17-28(31)43)30-27(34)19-36-32(39-30)38-29-7-6-25(18-35-29)42-14-10-24(11-15-42)41-12-8-23(9-13-41)40(4)5/h6-7,16-20,23-24H,8-15H2,1-5H3,(H,35,36,38,39)
InChIKeyYTWFREFIVTYDCH-UHFFFAOYSA-N
MW589.74 g/mol
LogP5.79
Rot. Bonds7

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

N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118859795) has the molecular formula C32H41F2N9 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118859795
Molecular FormulaC32H41F2N9
Molecular Weight589.74 g/mol
Exact Mass589.35
IUPAC NameN-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N6CCC(N(C)C)CC6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H41F2N9/c1-20(2)43-21(3)37-31-26(33)16-22(17-28(31)43)30-27(34)19-36-32(39-30)38-29-7-6-25(18-35-29)42-14-10-24(11-15-42)41-12-8-23(9-13-41)40(4)5/h6-7,16-20,23-24H,8-15H2,1-5H3,(H,35,36,38,39)
InChIKeyYTWFREFIVTYDCH-UHFFFAOYSA-N
XLogP5.79
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118859795) is N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCC(N6CCC(N(C)C)CC6)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is YTWFREFIVTYDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N9/c1-20(2)43-21(3)37-31-26(33)16-22(17-28(31)43)30-27(34)19-36-32(39-30)38-29-7-6-25(18-35-29)42-14-10-24(11-15-42)41-12-8-23(9-13-41)40(4)5/h6-7,16-20,23-24H,8-15H2,1-5H3,(H,35,36,38,39).
What are the key properties of N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-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 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).