2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile

C27H23F2N5O — CID 166122205

IUPAC2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile
SMILESCc1ccc2c(-c3ccc(F)cc3F)nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2c1C#N
InChIInChI=1S/C27H23F2N5O/c1-15-2-6-21-25(20-7-3-18(28)11-23(20)29)32-27(33-26(21)22(15)12-30)16-8-9-35-24(10-16)17-13-31-34(14-17)19-4-5-19/h2-3,6-7,11,13-14,16,19,24H,4-5,8-10H2,1H3/t16-,24-/m1/s1
InChIKeyBVTCNZIAMFDLPF-VOIUYBSRSA-N
MW471.51 g/mol
LogP5.92
Rot. Bonds4

About 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile

2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile (PubChem CID 166122205) has the molecular formula C27H23F2N5O and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile
PubChem CID166122205
Molecular FormulaC27H23F2N5O
Molecular Weight471.51 g/mol
Exact Mass471.19
IUPAC Name2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile
SMILESCc1ccc2c(-c3ccc(F)cc3F)nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2c1C#N
InChIInChI=1S/C27H23F2N5O/c1-15-2-6-21-25(20-7-3-18(28)11-23(20)29)32-27(33-26(21)22(15)12-30)16-8-9-35-24(10-16)17-13-31-34(14-17)19-4-5-19/h2-3,6-7,11,13-14,16,19,24H,4-5,8-10H2,1H3/t16-,24-/m1/s1
InChIKeyBVTCNZIAMFDLPF-VOIUYBSRSA-N
XLogP5.92
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethylpyrimido[5,4-d]pyrimidin-4-one
CID 168887397
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
4-(4-chloro-2-fluorophenyl)-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157044857
4-(4-chloro-2-fluorophenyl)-2-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-methylpyrido[2,3-d]pyrimidine
CID 166561399
4-(4-chloro-2-fluorophenyl)-2-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethylpyrido[2,3-d]pyrimidine
CID 157045736
7-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-b]pyrazine
CID 157045292
6-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-8-(2,4-difluorophenyl)-2,3-dimethyl-1,2-dihydropyrimido[5,4-d]pyrimidin-4-one
CID 168887409
2-[(2R,4R,6S)-2-(1-cyclopropylpyrazol-4-yl)-6-methyloxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpyrido[2,3-d]pyrimidine
CID 157045746
2-[(2R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methylpyrimido[4,5-d]pyridazin-8-one
CID 168887398
7-[(2S,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methyl-3-(trifluoromethyl)pyrido[3,4-b]pyrazine
CID 166123291
7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide
CID 166121243

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile?
The IUPAC name of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile (CID 166122205) is 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile.
What is the SMILES notation for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile?
The canonical SMILES for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile is Cc1ccc2c(-c3ccc(F)cc3F)nc([C@@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2c1C#N.
What is the InChIKey of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile?
The InChIKey is BVTCNZIAMFDLPF-VOIUYBSRSA-N. The full InChI is InChI=1S/C27H23F2N5O/c1-15-2-6-21-25(20-7-3-18(28)11-23(20)29)32-27(33-26(21)22(15)12-30)16-8-9-35-24(10-16)17-13-31-34(14-17)19-4-5-19/h2-3,6-7,11,13-14,16,19,24H,4-5,8-10H2,1H3/t16-,24-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile?
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile has a molecular weight of 471.51 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile is sourced from PubChem (CID 166122205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).