2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine

C30H38ClFN6 — CID 58325202

IUPAC2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine
SMILES[C-]#[N+]C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C30H38ClFN6/c1-33-24-8-6-19(7-9-24)15-34-27-22-10-20-11-23(27)14-30(12-20,13-22)18-37-28-26(32)17-36-29(38-28)35-16-21-4-2-3-5-25(21)31/h2-5,17,19-20,22-24,27,34H,6-16,18H2,(H2,35,36,37,38)/t19?,20?,22-,23+,24?,27?,30?
InChIKeyWHGKDRHMORKBKW-AKACXELFSA-N
MW537.13 g/mol
LogP6.56
Rot. Bonds9

About 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine

2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine (PubChem CID 58325202) has the molecular formula C30H38ClFN6 and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine
PubChem CID58325202
Molecular FormulaC30H38ClFN6
Molecular Weight537.13 g/mol
Exact Mass536.28
IUPAC Name2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine
SMILES[C-]#[N+]C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C30H38ClFN6/c1-33-24-8-6-19(7-9-24)15-34-27-22-10-20-11-23(27)14-30(12-20,13-22)18-37-28-26(32)17-36-29(38-28)35-16-21-4-2-3-5-25(21)31/h2-5,17,19-20,22-24,27,34H,6-16,18H2,(H2,35,36,37,38)/t19?,20?,22-,23+,24?,27?,30?
InChIKeyWHGKDRHMORKBKW-AKACXELFSA-N
XLogP6.56
TPSA66.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine (CID 58325202) is 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine is [C-]#[N+]C1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is WHGKDRHMORKBKW-AKACXELFSA-N. The full InChI is InChI=1S/C30H38ClFN6/c1-33-24-8-6-19(7-9-24)15-34-27-22-10-20-11-23(27)14-30(12-20,13-22)18-37-28-26(32)17-36-29(38-28)35-16-21-4-2-3-5-25(21)31/h2-5,17,19-20,22-24,27,34H,6-16,18H2,(H2,35,36,37,38)/t19?,20?,22-,23+,24?,27?,30?.
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine?
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 537.13 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-isocyanocyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58325202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).