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

C33H43F2N9 — CID 118860061

IUPACN-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(N6CCC(N(C)C)CC6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H43F2N9/c1-21(2)44-22(3)38-32-27(34)16-24(17-29(32)44)31-28(35)19-37-33(40-31)39-30-7-6-23(18-36-30)20-42-12-8-26(9-13-42)43-14-10-25(11-15-43)41(4)5/h6-7,16-19,21,25-26H,8-15,20H2,1-5H3,(H,36,37,39,40)
InChIKeyZMDLAEXAUACTPN-UHFFFAOYSA-N
MW603.77 g/mol
LogP5.79
Rot. Bonds8

About N-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-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]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 118860061) has the molecular formula C33H43F2N9 and a molecular weight of 603.77 g/mol. Its IUPAC name is N-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID118860061
Molecular FormulaC33H43F2N9
Molecular Weight603.77 g/mol
Exact Mass603.36
IUPAC NameN-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(N6CCC(N(C)C)CC6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H43F2N9/c1-21(2)44-22(3)38-32-27(34)16-24(17-29(32)44)31-28(35)19-37-33(40-31)39-30-7-6-23(18-36-30)20-42-12-8-26(9-13-42)43-14-10-25(11-15-43)41(4)5/h6-7,16-19,21,25-26H,8-15,20H2,1-5H3,(H,36,37,39,40)
InChIKeyZMDLAEXAUACTPN-UHFFFAOYSA-N
XLogP5.79
TPSA78.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-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-[4-(dimethylamino)piperidin-1-yl]piperidin-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 118860061) is N-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-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-[4-(dimethylamino)piperidin-1-yl]piperidin-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-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCC(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]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is ZMDLAEXAUACTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2N9/c1-21(2)44-22(3)38-32-27(34)16-24(17-29(32)44)31-28(35)19-37-33(40-31)39-30-7-6-23(18-36-30)20-42-12-8-26(9-13-42)43-14-10-25(11-15-43)41(4)5/h6-7,16-19,21,25-26H,8-15,20H2,1-5H3,(H,36,37,39,40).
What are the key properties of N-[5-[[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]methyl]-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]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 603.77 g/mol, XLogP of 5.79, 8 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]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 118860061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).