2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile

C23H23N5O2 — CID 169180400

IUPAC2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccc(N3CC[C@H](COc4nc(C5CC5)ncc4C#N)C3)cc2)co1
InChIInChI=1S/C23H23N5O2/c1-15-26-21(14-29-15)17-4-6-20(7-5-17)28-9-8-16(12-28)13-30-23-19(10-24)11-25-22(27-23)18-2-3-18/h4-7,11,14,16,18H,2-3,8-9,12-13H2,1H3/t16-/m0/s1
InChIKeyUHSYZZMLNMOAKC-INIZCTEOSA-N
MW401.47 g/mol
LogP4.09
Rot. Bonds6

About 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile

2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile (PubChem CID 169180400) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
PubChem CID169180400
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccc(N3CC[C@H](COc4nc(C5CC5)ncc4C#N)C3)cc2)co1
InChIInChI=1S/C23H23N5O2/c1-15-26-21(14-29-15)17-4-6-20(7-5-17)28-9-8-16(12-28)13-30-23-19(10-24)11-25-22(27-23)18-2-3-18/h4-7,11,14,16,18H,2-3,8-9,12-13H2,1H3/t16-/m0/s1
InChIKeyUHSYZZMLNMOAKC-INIZCTEOSA-N
XLogP4.09
TPSA88.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-4-[[(3S)-1-[4-(1,3-oxazol-2-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
CID 169180419
2-cyclopropyl-4-[[(3S)-1-(4,4-difluorocyclohexyl)pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile
CID 169180429
5-[3-(methoxymethyl)piperidin-1-yl]-2-methylpyridine
CID 164927032
5-[4-[(5-fluoro-2,6-dimethylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]pyridine-2-carbonitrile
CID 155798571
2-cyclopropyl-4,5-dimethyl-6-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methoxy]pyrimidine
CID 163356630
2-cyclopropyl-4-[4-[(3-methyl-4-pyridinyl)oxymethyl]piperidin-1-yl]pyrimidine
CID 155800048
2-[(1-acetylpiperidin-4-yl)methoxy]-5-[2-[(5-morpholin-4-yl-2-pyridinyl)amino]-4-pyridinyl]benzonitrile
CID 89434721
4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzonitrile
CID 81282003
2-methyl-4-[3-(methylaminomethyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 112755977
5-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 133475245
2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
CID 71996072
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile (CID 169180400) is 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile is Cc1nc(-c2ccc(N3CC[C@H](COc4nc(C5CC5)ncc4C#N)C3)cc2)co1.
What is the InChIKey of 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
The InChIKey is UHSYZZMLNMOAKC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-26-21(14-29-15)17-4-6-20(7-5-17)28-9-8-16(12-28)13-30-23-19(10-24)11-25-22(27-23)18-2-3-18/h4-7,11,14,16,18H,2-3,8-9,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile?
2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[(3S)-1-[4-(2-methyl-1,3-oxazol-4-yl)phenyl]pyrrolidin-3-yl]methoxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169180400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).