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

C25H32N6O — CID 58324719

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C25H32N6O/c1-2-32-21-6-4-3-5-17(21)13-28-24-29-14-20(12-26)23(31-24)30-15-25-9-16-7-18(10-25)22(27)19(8-16)11-25/h3-6,14,16,18-19,22H,2,7-11,13,15,27H2,1H3,(H2,28,29,30,31)/t16?,18-,19+,22?,25?
InChIKeyDQFFRXNJYORHBF-BYXGTXLVSA-N
MW432.57 g/mol
LogP3.92
Rot. Bonds8

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324719) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324719
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCCOc1ccccc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(N)[C@@H](C4)C3)n1
InChIInChI=1S/C25H32N6O/c1-2-32-21-6-4-3-5-17(21)13-28-24-29-14-20(12-26)23(31-24)30-15-25-9-16-7-18(10-25)22(27)19(8-16)11-25/h3-6,14,16,18-19,22H,2,7-11,13,15,27H2,1H3,(H2,28,29,30,31)/t16?,18-,19+,22?,25?
InChIKeyDQFFRXNJYORHBF-BYXGTXLVSA-N
XLogP3.92
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.92
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-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile (CID 58324719) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile is CCOc1ccccc1CNc1ncc(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-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is DQFFRXNJYORHBF-BYXGTXLVSA-N. The full InChI is InChI=1S/C25H32N6O/c1-2-32-21-6-4-3-5-17(21)13-28-24-29-14-20(12-26)23(31-24)30-15-25-9-16-7-18(10-25)22(27)19(8-16)11-25/h3-6,14,16,18-19,22H,2,7-11,13,15,27H2,1H3,(H2,28,29,30,31)/t16?,18-,19+,22?,25?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 432.57 g/mol, XLogP of 3.92, 8 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-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).