(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine

C27H29F2N7O — CID 166123073

IUPAC(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
SMILESCCCc1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C27H29F2N7O/c1-4-5-22-16(3)31-25-24(20-9-6-18(28)10-21(20)29)33-27(34-26(25)32-22)35-12-15(2)37-23(14-35)17-11-30-36(13-17)19-7-8-19/h6,9-11,13,15,19,23H,4-5,7-8,12,14H2,1-3H3/t15-,23-/m1/s1
InChIKeyNTKWJNBQKOJPTJ-IQMFZBJNSA-N
MW505.57 g/mol
LogP5.12
Rot. Bonds6

About (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine

(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine (PubChem CID 166123073) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
PubChem CID166123073
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine
SMILESCCCc1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1C
InChIInChI=1S/C27H29F2N7O/c1-4-5-22-16(3)31-25-24(20-9-6-18(28)10-21(20)29)33-27(34-26(25)32-22)35-12-15(2)37-23(14-35)17-11-30-36(13-17)19-7-8-19/h6,9-11,13,15,19,23H,4-5,7-8,12,14H2,1-3H3/t15-,23-/m1/s1
InChIKeyNTKWJNBQKOJPTJ-IQMFZBJNSA-N
XLogP5.12
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine?
The IUPAC name of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine (CID 166123073) is (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine.
What is the SMILES notation for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine?
The canonical SMILES for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine is CCCc1nc2nc(N3C[C@@H](C)O[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3ccc(F)cc3F)c2nc1C.
What is the InChIKey of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine?
The InChIKey is NTKWJNBQKOJPTJ-IQMFZBJNSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-4-5-22-16(3)31-25-24(20-9-6-18(28)10-21(20)29)33-27(34-26(25)32-22)35-12-15(2)37-23(14-35)17-11-30-36(13-17)19-7-8-19/h6,9-11,13,15,19,23H,4-5,7-8,12,14H2,1-3H3/t15-,23-/m1/s1.
What are the key properties of (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine?
(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine has a molecular weight of 505.57 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6-methyl-7-propylpteridin-2-yl]-6-methylmorpholine is sourced from PubChem (CID 166123073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).