2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C26H33N5O2 — CID 143949369

IUPAC2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(CO)cc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(C)[C@@H](C4)C3)n1
InChIInChI=1S/C26H33N5O2/c1-16-19-6-18-7-20(16)10-26(8-18,9-19)15-30-24-22(11-27)13-29-25(31-24)28-12-21-5-17(14-32)3-4-23(21)33-2/h3-5,13,16,18-20,32H,6-10,12,14-15H2,1-2H3,(H2,28,29,30,31)/t16?,18?,19-,20+,26?
InChIKeyWKNJLPBAKOWCMH-QIRFTVRKSA-N
MW447.58 g/mol
LogP4.34
Rot. Bonds8

About 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949369) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID143949369
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(CO)cc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(C)[C@@H](C4)C3)n1
InChIInChI=1S/C26H33N5O2/c1-16-19-6-18-7-20(16)10-26(8-18,9-19)15-30-24-22(11-27)13-29-25(31-24)28-12-21-5-17(14-32)3-4-23(21)33-2/h3-5,13,16,18-20,32H,6-10,12,14-15H2,1-2H3,(H2,28,29,30,31)/t16?,18?,19-,20+,26?
InChIKeyWKNJLPBAKOWCMH-QIRFTVRKSA-N
XLogP4.34
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3S,5R)-4-(2-hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325285
4-[[4-(2-Hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 75164988
4-[[4-[(4-Hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760724
4-[[4-(Oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760640
4-[[4-[(4-Aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760656
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760742
4-[[4-(Propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76761020
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324717
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324719
4-[[4-(Cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760769
N-[(2,4-dimethoxyphenyl)methyl]-5-[2-[(dimethylamino)methyl]phenyl]pyrimidin-4-amine
CID 3233147
3-[4-[(2,4-Dimethoxyphenyl)methylamino]pyrimidin-2-yl]benzonitrile
CID 3234553

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 143949369) is 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is COc1ccc(CO)cc1CNc1ncc(C#N)c(NCC23CC4C[C@H](C2)C(C)[C@@H](C4)C3)n1.
What is the InChIKey of 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is WKNJLPBAKOWCMH-QIRFTVRKSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-16-19-6-18-7-20(16)10-26(8-18,9-19)15-30-24-22(11-27)13-29-25(31-24)28-12-21-5-17(14-32)3-4-23(21)33-2/h3-5,13,16,18-20,32H,6-10,12,14-15H2,1-2H3,(H2,28,29,30,31)/t16?,18?,19-,20+,26?.
What are the key properties of 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 447.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroxymethyl)-2-methoxyphenyl]methylamino]-4-[[(3S,5R)-4-methyl-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).