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

C24H31N7S — CID 58325266

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C24H31N7S/c1-2-32-22-16(4-3-5-27-22)12-28-23-29-13-19(11-25)21(31-23)30-14-24-8-15-6-17(9-24)20(26)18(7-15)10-24/h3-5,13,15,17-18,20H,2,6-10,12,14,26H2,1H3,(H2,28,29,30,31)/t15?,17-,18+,20?,24?
InChIKeyPNKXVJXHSORKMA-DVPVWUSWSA-N
MW449.63 g/mol
LogP4.03
Rot. Bonds8

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325266) has the molecular formula C24H31N7S and a molecular weight of 449.63 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58325266
Molecular FormulaC24H31N7S
Molecular Weight449.63 g/mol
Exact Mass449.24
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C24H31N7S/c1-2-32-22-16(4-3-5-27-22)12-28-23-29-13-19(11-25)21(31-23)30-14-24-8-15-6-17(9-24)20(26)18(7-15)10-24/h3-5,13,15,17-18,20H,2,6-10,12,14,26H2,1H3,(H2,28,29,30,31)/t15?,17-,18+,20?,24?
InChIKeyPNKXVJXHSORKMA-DVPVWUSWSA-N
XLogP4.03
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 58325266) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is PNKXVJXHSORKMA-DVPVWUSWSA-N. The full InChI is InChI=1S/C24H31N7S/c1-2-32-22-16(4-3-5-27-22)12-28-23-29-13-19(11-25)21(31-23)30-14-24-8-15-6-17(9-24)20(26)18(7-15)10-24/h3-5,13,15,17-18,20H,2,6-10,12,14,26H2,1H3,(H2,28,29,30,31)/t15?,17-,18+,20?,24?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 449.63 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).