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

C30H35N7 — CID 58325031

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2cccc(-c3cccc(CN)c3)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C30H35N7/c31-14-19-3-1-5-22(7-19)23-6-2-4-20(8-23)16-34-29-35-17-26(15-32)28(37-29)36-18-30-11-21-9-24(12-30)27(33)25(10-21)13-30/h1-8,17,21,24-25,27H,9-14,16,18,31,33H2,(H2,34,35,36,37)/t21?,24-,25+,27?,30?
InChIKeyATUSLPOWDIIGJD-JJXRXUDQSA-N
MW493.66 g/mol
LogP4.65
Rot. Bonds8

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325031) has the molecular formula C30H35N7 and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325031
Molecular FormulaC30H35N7
Molecular Weight493.66 g/mol
Exact Mass493.30
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2cccc(-c3cccc(CN)c3)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C30H35N7/c31-14-19-3-1-5-22(7-19)23-6-2-4-20(8-23)16-34-29-35-17-26(15-32)28(37-29)36-18-30-11-21-9-24(12-30)27(33)25(10-21)13-30/h1-8,17,21,24-25,27H,9-14,16,18,31,33H2,(H2,34,35,36,37)/t21?,24-,25+,27?,30?
InChIKeyATUSLPOWDIIGJD-JJXRXUDQSA-N
XLogP4.65
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324878
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325266
4-[(4-amino-1-adamantyl)methylamino]-2-[[2-(2-methoxyethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760966
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 143949283
4-[[(3R,5S)-4-methyl-1-adamantyl]methylamino]-2-[(2-methylsulfinylphenyl)methylamino]pyrimidine-5-carbonitrile
CID 143949071
2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949369
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
benzyl N-[5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 76761148

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58325031) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2cccc(-c3cccc(CN)c3)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ATUSLPOWDIIGJD-JJXRXUDQSA-N. The full InChI is InChI=1S/C30H35N7/c31-14-19-3-1-5-22(7-19)23-6-2-4-20(8-23)16-34-29-35-17-26(15-32)28(37-29)36-18-30-11-21-9-24(12-30)27(33)25(10-21)13-30/h1-8,17,21,24-25,27H,9-14,16,18,31,33H2,(H2,34,35,36,37)/t21?,24-,25+,27?,30?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 493.66 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 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-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).