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

C24H29ClN6O — CID 143949283

IUPAC4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H29ClN6O/c25-19-7-14(1-2-20(19)32)3-4-28-23-29-12-18(11-26)22(31-23)30-13-24-8-15-5-16(9-24)21(27)17(6-15)10-24/h1-2,7,12,15-17,21,32H,3-6,8-10,13,27H2,(H2,28,29,30,31)/t15?,16-,17+,21?,24?
InChIKeyNUIKCFXTBALEIQ-WRCFNVENSA-N
MW452.99 g/mol
LogP3.93
Rot. Bonds7

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

4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 143949283) has the molecular formula C24H29ClN6O and a molecular weight of 452.99 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile
PubChem CID143949283
Molecular FormulaC24H29ClN6O
Molecular Weight452.99 g/mol
Exact Mass452.21
IUPAC Name4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C24H29ClN6O/c25-19-7-14(1-2-20(19)32)3-4-28-23-29-12-18(11-26)22(31-23)30-13-24-8-15-5-16(9-24)21(27)17(6-15)10-24/h1-2,7,12,15-17,21,32H,3-6,8-10,13,27H2,(H2,28,29,30,31)/t15?,16-,17+,21?,24?
InChIKeyNUIKCFXTBALEIQ-WRCFNVENSA-N
XLogP3.93
TPSA119.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324878
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[[3-[3-(aminomethyl)phenyl]phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325031
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
4-[[(3R)-4-amino-1-adamantyl]methylamino]-2-[[2-(cyanomethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 143949291
2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949369
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
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-ethylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58325266
tert-butyl N-[[(1S,3R)-5-[[[2-[(4-chlorophenyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]methyl]carbamate
CID 143949142
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324937

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile (CID 143949283) is 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCCc2ccc(O)c(Cl)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-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NUIKCFXTBALEIQ-WRCFNVENSA-N. The full InChI is InChI=1S/C24H29ClN6O/c25-19-7-14(1-2-20(19)32)3-4-28-23-29-12-18(11-26)22(31-23)30-13-24-8-15-5-16(9-24)21(27)17(6-15)10-24/h1-2,7,12,15-17,21,32H,3-6,8-10,13,27H2,(H2,28,29,30,31)/t15?,16-,17+,21?,24?.
What are the key properties of 4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 452.99 g/mol, XLogP of 3.93, 7 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-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).