4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile

C22H32N6 — CID 58324754

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCCCC2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C22H32N6/c23-11-17-12-25-21(27-18-4-2-1-3-5-18)28-20(17)26-13-22-8-14-6-15(9-22)19(24)16(7-14)10-22/h12,14-16,18-19H,1-10,13,24H2,(H2,25,26,27,28)/t14?,15-,16+,19?,22?
InChIKeyJTFPXWBWSQEFEL-YMSKBKNJSA-N
MW380.54 g/mol
LogP3.66
Rot. Bonds5

About 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile (PubChem CID 58324754) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile
PubChem CID58324754
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCCCC2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C22H32N6/c23-11-17-12-25-21(27-18-4-2-1-3-5-18)28-20(17)26-13-22-8-14-6-15(9-22)19(24)16(7-14)10-22/h12,14-16,18-19H,1-10,13,24H2,(H2,25,26,27,28)/t14?,15-,16+,19?,22?
InChIKeyJTFPXWBWSQEFEL-YMSKBKNJSA-N
XLogP3.66
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile (CID 58324754) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCCCC2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile?
The InChIKey is JTFPXWBWSQEFEL-YMSKBKNJSA-N. The full InChI is InChI=1S/C22H32N6/c23-11-17-12-25-21(27-18-4-2-1-3-5-18)28-20(17)26-13-22-8-14-6-15(9-22)19(24)16(7-14)10-22/h12,14-16,18-19H,1-10,13,24H2,(H2,25,26,27,28)/t14?,15-,16+,19?,22?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile has a molecular weight of 380.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-(cyclohexylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).