2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C30H39ClN6O — CID 76760765

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37)
InChIKeyOUGMUGYSBJWGNL-UHFFFAOYSA-N
MW535.14 g/mol
LogP5.36
Rot. Bonds9

About 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760765) has the molecular formula C30H39ClN6O and a molecular weight of 535.14 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760765
Molecular FormulaC30H39ClN6O
Molecular Weight535.14 g/mol
Exact Mass534.29
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2
InChIInChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37)
InChIKeyOUGMUGYSBJWGNL-UHFFFAOYSA-N
XLogP5.36
TPSA105.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.14
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 76760765) is 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3CC(C1)C(NCC1CCC(O)CC1)C(C3)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is OUGMUGYSBJWGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O/c31-26-4-2-1-3-21(26)16-34-29-35-17-24(14-32)28(37-29)36-18-30-11-20-9-22(12-30)27(23(10-20)13-30)33-15-19-5-7-25(38)8-6-19/h1-4,17,19-20,22-23,25,27,33,38H,5-13,15-16,18H2,(H2,34,35,36,37).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 535.14 g/mol, XLogP of 5.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).