2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine

C24H22F2N6O — CID 157044704

IUPAC2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine
SMILESCc1cnc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2n1
InChIInChI=1S/C24H22F2N6O/c1-13-10-27-22-21(18-5-2-16(25)9-19(18)26)30-23(31-24(22)29-13)14-6-7-33-20(8-14)15-11-28-32(12-15)17-3-4-17/h2,5,9-12,14,17,20H,3-4,6-8H2,1H3/t14-,20+/m0/s1
InChIKeyNHDDMQDTJPDCFI-VBKZILBWSA-N
MW448.48 g/mol
LogP4.84
Rot. Bonds4

About 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine

2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine (PubChem CID 157044704) has the molecular formula C24H22F2N6O and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine.

Molecular Properties

Compound Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine
PubChem CID157044704
Molecular FormulaC24H22F2N6O
Molecular Weight448.48 g/mol
Exact Mass448.18
IUPAC Name2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine
SMILESCc1cnc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2n1
InChIInChI=1S/C24H22F2N6O/c1-13-10-27-22-21(18-5-2-16(25)9-19(18)26)30-23(31-24(22)29-13)14-6-7-33-20(8-14)15-11-28-32(12-15)17-3-4-17/h2,5,9-12,14,17,20H,3-4,6-8H2,1H3/t14-,20+/m0/s1
InChIKeyNHDDMQDTJPDCFI-VBKZILBWSA-N
XLogP4.84
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine?
The IUPAC name of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine (CID 157044704) is 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine.
What is the SMILES notation for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine?
The canonical SMILES for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine is Cc1cnc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2n1.
What is the InChIKey of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine?
The InChIKey is NHDDMQDTJPDCFI-VBKZILBWSA-N. The full InChI is InChI=1S/C24H22F2N6O/c1-13-10-27-22-21(18-5-2-16(25)9-19(18)26)30-23(31-24(22)29-13)14-6-7-33-20(8-14)15-11-28-32(12-15)17-3-4-17/h2,5,9-12,14,17,20H,3-4,6-8H2,1H3/t14-,20+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine?
2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine has a molecular weight of 448.48 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)-7-methylpteridine is sourced from PubChem (CID 157044704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).