2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile

C22H30N6O — CID 126504080

IUPAC2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(CCNc2ncc(C#N)c(NC[C@@H]3C[C@H](O)C3(C)C)n2)cc1
InChIInChI=1S/C22H30N6O/c1-22(2)17(11-19(22)29)14-25-20-16(12-23)13-26-21(27-20)24-10-9-15-5-7-18(8-6-15)28(3)4/h5-8,13,17,19,29H,9-11,14H2,1-4H3,(H2,24,25,26,27)/t17-,19-/m0/s1
InChIKeySIXIVHDNYKHOOY-HKUYNNGSSA-N
MW394.52 g/mol
LogP2.89
Rot. Bonds8

About 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile

2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 126504080) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID126504080
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile
SMILESCN(C)c1ccc(CCNc2ncc(C#N)c(NC[C@@H]3C[C@H](O)C3(C)C)n2)cc1
InChIInChI=1S/C22H30N6O/c1-22(2)17(11-19(22)29)14-25-20-16(12-23)13-26-21(27-20)24-10-9-15-5-7-18(8-6-15)28(3)4/h5-8,13,17,19,29H,9-11,14H2,1-4H3,(H2,24,25,26,27)/t17-,19-/m0/s1
InChIKeySIXIVHDNYKHOOY-HKUYNNGSSA-N
XLogP2.89
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[4-(hydroxymethyl)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179551
4-[[(3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(6-methyl-3-pyridinyl)ethylamino]pyrimidine-5-carbonitrile
CID 126504059
2-[2-(3-bromo-4-cyanophenyl)ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methyl]pyrimidine-5-carbonitrile
CID 162046162
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2-oxazol-4-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179420
2-[2-(4-chlorophenyl)ethylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 118179463
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179409
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 118179407
4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]-2-[2-(4-methylsulfinylphenyl)ethylamino]pyrimidine-5-carbonitrile
CID 118179496
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyrimidine-5-carbonitrile;molecular hydrogen
CID 158937818
4-[2-[[5-cyano-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidin-2-yl]amino]ethyl]benzenesulfinamide;hydrate
CID 162327600
4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]amino]-2-[2-[2-(trifluoromethoxy)phenyl]ethylamino]pyrimidine-5-carbonitrile
CID 118179546
2-[2-[4-(2,2-difluoropropoxy)phenyl]ethylamino]-4-[(4-hydroxy-3,3-dimethylcyclohexyl)amino]pyrimidine-5-carbonitrile
CID 123641050

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile (CID 126504080) is 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile is CN(C)c1ccc(CCNc2ncc(C#N)c(NC[C@@H]3C[C@H](O)C3(C)C)n2)cc1.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is SIXIVHDNYKHOOY-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H30N6O/c1-22(2)17(11-19(22)29)14-25-20-16(12-23)13-26-21(27-20)24-10-9-15-5-7-18(8-6-15)28(3)4/h5-8,13,17,19,29H,9-11,14H2,1-4H3,(H2,24,25,26,27)/t17-,19-/m0/s1.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile?
2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 394.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethylamino]-4-[[(1R,3S)-3-hydroxy-2,2-dimethylcyclobutyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 126504080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).