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

C24H30N6 — CID 58325148

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C24H30N6/c1-15-4-2-3-5-17(15)12-27-23-28-13-20(11-25)22(30-23)29-14-24-8-16-6-18(9-24)21(26)19(7-16)10-24/h2-5,13,16,18-19,21H,6-10,12,14,26H2,1H3,(H2,27,28,29,30)/t16?,18-,19+,21?,24?
InChIKeySBOJNCAXLRYLTO-SUBBMVIRSA-N
MW402.55 g/mol
LogP3.83
Rot. Bonds6

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

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325148) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58325148
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C24H30N6/c1-15-4-2-3-5-17(15)12-27-23-28-13-20(11-25)22(30-23)29-14-24-8-16-6-18(9-24)21(26)19(7-16)10-24/h2-5,13,16,18-19,21H,6-10,12,14,26H2,1H3,(H2,27,28,29,30)/t16?,18-,19+,21?,24?
InChIKeySBOJNCAXLRYLTO-SUBBMVIRSA-N
XLogP3.83
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.83
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-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile (CID 58325148) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile is Cc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is SBOJNCAXLRYLTO-SUBBMVIRSA-N. The full InChI is InChI=1S/C24H30N6/c1-15-4-2-3-5-17(15)12-27-23-28-13-20(11-25)22(30-23)29-14-24-8-16-6-18(9-24)21(26)19(7-16)10-24/h2-5,13,16,18-19,21H,6-10,12,14,26H2,1H3,(H2,27,28,29,30)/t16?,18-,19+,21?,24?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 402.55 g/mol, XLogP of 3.83, 6 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-[(2-methylphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).