7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide

C29H29F2N7O2 — CID 166121243

IUPAC7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide
SMILESCN(C)C(=O)c1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C1CC1
InChIInChI=1S/C29H29F2N7O2/c1-37(2)29(39)26-23(15-3-4-15)34-28-25(33-26)24(20-8-5-18(30)12-21(20)31)35-27(36-28)16-9-10-40-22(11-16)17-13-32-38(14-17)19-6-7-19/h5,8,12-16,19,22H,3-4,6-7,9-11H2,1-2H3/t16-,22+/m0/s1
InChIKeyALQPGWXOBXAQLB-KSFYIVLOSA-N
MW545.59 g/mol
LogP5.11
Rot. Bonds6

About 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide

7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide (PubChem CID 166121243) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide
PubChem CID166121243
Molecular FormulaC29H29F2N7O2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide
SMILESCN(C)C(=O)c1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C1CC1
InChIInChI=1S/C29H29F2N7O2/c1-37(2)29(39)26-23(15-3-4-15)34-28-25(33-26)24(20-8-5-18(30)12-21(20)31)35-27(36-28)16-9-10-40-22(11-16)17-13-32-38(14-17)19-6-7-19/h5,8,12-16,19,22H,3-4,6-7,9-11H2,1-2H3/t16-,22+/m0/s1
InChIKeyALQPGWXOBXAQLB-KSFYIVLOSA-N
XLogP5.11
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine
CID 166123304
2-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-6-methoxy-7-methylpteridine
CID 166123010
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)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6,7-dimethyl-4-(2,4,6-trifluorophenyl)pteridine
CID 166121798
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-[4-(difluoromethoxy)-2-fluorophenyl]-6,7-dimethylpteridine
CID 166121512
4-(4-chloro-2-fluorophenyl)-2-[2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-6-methoxy-7-methylpteridine
CID 166122783
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)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylquinazoline-8-carbonitrile
CID 166122205
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
7-[(2R,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-(2,4-difluorophenyl)-2-methylpyrido[3,4-b]pyrazine
CID 157045292
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
CID 166122412
CID 166122412

Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide?
The IUPAC name of 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide (CID 166121243) is 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide.
What is the SMILES notation for 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide?
The canonical SMILES for 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide is CN(C)C(=O)c1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C1CC1.
What is the InChIKey of 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide?
The InChIKey is ALQPGWXOBXAQLB-KSFYIVLOSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-37(2)29(39)26-23(15-3-4-15)34-28-25(33-26)24(20-8-5-18(30)12-21(20)31)35-27(36-28)16-9-10-40-22(11-16)17-13-32-38(14-17)19-6-7-19/h5,8,12-16,19,22H,3-4,6-7,9-11H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide?
7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-N,N-dimethylpteridine-6-carboxamide is sourced from PubChem (CID 166121243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).