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

C24H27N7 — CID 58324820

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C24H27N7/c25-10-16-3-1-2-4-17(16)12-28-23-29-13-20(11-26)22(31-23)30-14-24-7-15-5-18(8-24)21(27)19(6-15)9-24/h1-4,13,15,18-19,21H,5-9,12,14,27H2,(H2,28,29,30,31)/t15?,18-,19+,21?,24?
InChIKeyCQBVWUOYWUFWCM-YSVHEIGDSA-N
MW413.53 g/mol
LogP3.40
Rot. Bonds6

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324820) has the molecular formula C24H27N7 and a molecular weight of 413.53 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324820
Molecular FormulaC24H27N7
Molecular Weight413.53 g/mol
Exact Mass413.23
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C24H27N7/c25-10-16-3-1-2-4-17(16)12-28-23-29-13-20(11-26)22(31-23)30-14-24-7-15-5-18(8-24)21(27)19(6-15)9-24/h1-4,13,15,18-19,21H,5-9,12,14,27H2,(H2,28,29,30,31)/t15?,18-,19+,21?,24?
InChIKeyCQBVWUOYWUFWCM-YSVHEIGDSA-N
XLogP3.40
TPSA123.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile (CID 58324820) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile is N#Cc1ccccc1CNc1ncc(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-cyanophenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is CQBVWUOYWUFWCM-YSVHEIGDSA-N. The full InChI is InChI=1S/C24H27N7/c25-10-16-3-1-2-4-17(16)12-28-23-29-13-20(11-26)22(31-23)30-14-24-7-15-5-18(8-24)21(27)19(6-15)9-24/h1-4,13,15,18-19,21H,5-9,12,14,27H2,(H2,28,29,30,31)/t15?,18-,19+,21?,24?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 413.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).