N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C48H48F2N8O4 — CID 139446210

IUPACN-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2[C@H]2CC[C@@H](N)C(COc3cccc(F)c3-c3nccc(C(=O)Nc4ccccc4C4CCC(N)CC4)n3)C2)n1
InChIInChI=1S/C48H48F2N8O4/c1-61-41-14-6-10-34(49)43(41)45-53-24-22-39(55-45)48(60)58-38-13-5-3-9-33(38)29-18-21-36(52)30(26-29)27-62-42-15-7-11-35(50)44(42)46-54-25-23-40(56-46)47(59)57-37-12-4-2-8-32(37)28-16-19-31(51)20-17-28/h2-15,22-25,28-31,36H,16-21,26-27,51-52H2,1H3,(H,57,59)(H,58,60)/t28?,29-,30?,31?,36+/m0/s1
InChIKeyREXZFPSTIGVQHF-JVIBTRPPSA-N
MW838.96 g/mol
LogP8.67
Rot. Bonds12

About N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 139446210) has the molecular formula C48H48F2N8O4 and a molecular weight of 838.96 g/mol. Its IUPAC name is N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID139446210
Molecular FormulaC48H48F2N8O4
Molecular Weight838.96 g/mol
Exact Mass838.38
IUPAC NameN-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2[C@H]2CC[C@@H](N)C(COc3cccc(F)c3-c3nccc(C(=O)Nc4ccccc4C4CCC(N)CC4)n3)C2)n1
InChIInChI=1S/C48H48F2N8O4/c1-61-41-14-6-10-34(49)43(41)45-53-24-22-39(55-45)48(60)58-38-13-5-3-9-33(38)29-18-21-36(52)30(26-29)27-62-42-15-7-11-35(50)44(42)46-54-25-23-40(56-46)47(59)57-37-12-4-2-8-32(37)28-16-19-31(51)20-17-28/h2-15,22-25,28-31,36H,16-21,26-27,51-52H2,1H3,(H,57,59)(H,58,60)/t28?,29-,30?,31?,36+/m0/s1
InChIKeyREXZFPSTIGVQHF-JVIBTRPPSA-N
XLogP8.67
TPSA180.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.96
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 139446210) is N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2[C@H]2CC[C@@H](N)C(COc3cccc(F)c3-c3nccc(C(=O)Nc4ccccc4C4CCC(N)CC4)n3)C2)n1.
What is the InChIKey of N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is REXZFPSTIGVQHF-JVIBTRPPSA-N. The full InChI is InChI=1S/C48H48F2N8O4/c1-61-41-14-6-10-34(49)43(41)45-53-24-22-39(55-45)48(60)58-38-13-5-3-9-33(38)29-18-21-36(52)30(26-29)27-62-42-15-7-11-35(50)44(42)46-54-25-23-40(56-46)47(59)57-37-12-4-2-8-32(37)28-16-19-31(51)20-17-28/h2-15,22-25,28-31,36H,16-21,26-27,51-52H2,1H3,(H,57,59)(H,58,60)/t28?,29-,30?,31?,36+/m0/s1.
What are the key properties of N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?
N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 838.96 g/mol, XLogP of 8.67, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,4R)-4-amino-3-[[2-[4-[[2-(4-aminocyclohexyl)phenyl]carbamoyl]pyrimidin-2-yl]-3-fluorophenoxy]methyl]cyclohexyl]phenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 139446210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).