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

C26H32N6 — CID 58325113

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C2CC2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C26H32N6/c27-12-21-14-30-25(29-13-18-3-1-2-4-22(18)17-5-6-17)32-24(21)31-15-26-9-16-7-19(10-26)23(28)20(8-16)11-26/h1-4,14,16-17,19-20,23H,5-11,13,15,28H2,(H2,29,30,31,32)/t16?,19-,20+,23?,26?
InChIKeyRVHNNCZCMXEPQZ-DIWCKPFZSA-N
MW428.58 g/mol
LogP4.40
Rot. Bonds7

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325113) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58325113
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2C2CC2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C26H32N6/c27-12-21-14-30-25(29-13-18-3-1-2-4-22(18)17-5-6-17)32-24(21)31-15-26-9-16-7-19(10-26)23(28)20(8-16)11-26/h1-4,14,16-17,19-20,23H,5-11,13,15,28H2,(H2,29,30,31,32)/t16?,19-,20+,23?,26?
InChIKeyRVHNNCZCMXEPQZ-DIWCKPFZSA-N
XLogP4.40
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile (CID 58325113) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2C2CC2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is RVHNNCZCMXEPQZ-DIWCKPFZSA-N. The full InChI is InChI=1S/C26H32N6/c27-12-21-14-30-25(29-13-18-3-1-2-4-22(18)17-5-6-17)32-24(21)31-15-26-9-16-7-19(10-26)23(28)20(8-16)11-26/h1-4,14,16-17,19-20,23H,5-11,13,15,28H2,(H2,29,30,31,32)/t16?,19-,20+,23?,26?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 428.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyclopropylphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).