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

C30H41ClFN5O — CID 58324823

IUPAC2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine
SMILESCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C30H41ClFN5O/c1-38-24-8-6-19(7-9-24)15-33-27-22-10-20-11-23(27)14-30(12-20,13-22)18-36-28-26(32)17-35-29(37-28)34-16-21-4-2-3-5-25(21)31/h2-5,17,19-20,22-24,27,33H,6-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,24?,27?,30?
InChIKeyHDIDMHUBJWNYHB-AKACXELFSA-N
MW542.14 g/mol
LogP6.28
Rot. Bonds10

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

2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine (PubChem CID 58324823) has the molecular formula C30H41ClFN5O and a molecular weight of 542.14 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine
PubChem CID58324823
Molecular FormulaC30H41ClFN5O
Molecular Weight542.14 g/mol
Exact Mass541.30
IUPAC Name2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine
SMILESCOC1CCC(CNC2[C@@H]3CC4C[C@H]2CC(CNc2nc(NCc5ccccc5Cl)ncc2F)(C4)C3)CC1
InChIInChI=1S/C30H41ClFN5O/c1-38-24-8-6-19(7-9-24)15-33-27-22-10-20-11-23(27)14-30(12-20,13-22)18-36-28-26(32)17-35-29(37-28)34-16-21-4-2-3-5-25(21)31/h2-5,17,19-20,22-24,27,33H,6-16,18H2,1H3,(H2,34,35,36,37)/t19?,20?,22-,23+,24?,27?,30?
InChIKeyHDIDMHUBJWNYHB-AKACXELFSA-N
XLogP6.28
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.14
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine (CID 58324823) is 2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)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-methoxycyclohexyl)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-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine is COC1CCC(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-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is HDIDMHUBJWNYHB-AKACXELFSA-N. The full InChI is InChI=1S/C30H41ClFN5O/c1-38-24-8-6-19(7-9-24)15-33-27-22-10-20-11-23(27)14-30(12-20,13-22)18-36-28-26(32)17-35-29(37-28)34-16-21-4-2-3-5-25(21)31/h2-5,17,19-20,22-24,27,33H,6-16,18H2,1H3,(H2,34,35,36,37)/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-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine?
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 542.14 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxycyclohexyl)methylamino]-1-adamantyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58324823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).