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

C23H28N6 — CID 58325298

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H28N6/c24-11-19-13-27-22(26-12-15-4-2-1-3-5-15)29-21(19)28-14-23-8-16-6-17(9-23)20(25)18(7-16)10-23/h1-5,13,16-18,20H,6-10,12,14,25H2,(H2,26,27,28,29)/t16?,17-,18+,20?,23?
InChIKeyJVGZJRQELCKQSR-LFRKPHADSA-N
MW388.52 g/mol
LogP3.53
Rot. Bonds6

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile (PubChem CID 58325298) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile
PubChem CID58325298
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H28N6/c24-11-19-13-27-22(26-12-15-4-2-1-3-5-15)29-21(19)28-14-23-8-16-6-17(9-23)20(25)18(7-16)10-23/h1-5,13,16-18,20H,6-10,12,14,25H2,(H2,26,27,28,29)/t16?,17-,18+,20?,23?
InChIKeyJVGZJRQELCKQSR-LFRKPHADSA-N
XLogP3.53
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.53
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-(benzylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile (CID 58325298) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile?
The InChIKey is JVGZJRQELCKQSR-LFRKPHADSA-N. The full InChI is InChI=1S/C23H28N6/c24-11-19-13-27-22(26-12-15-4-2-1-3-5-15)29-21(19)28-14-23-8-16-6-17(9-23)20(25)18(7-16)10-23/h1-5,13,16-18,20H,6-10,12,14,25H2,(H2,26,27,28,29)/t16?,17-,18+,20?,23?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-(benzylamino)pyrimidine-5-carbonitrile has a molecular weight of 388.52 g/mol, XLogP of 3.53, 6 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-(benzylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).