(2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

C22H26F2N6O — CID 157044784

IUPAC(2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1ccc2c(C3CCC(F)(F)CC3)nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc2n1
InChIInChI=1S/C22H26F2N6O/c1-14-3-4-17-19(15-5-7-22(23,24)8-6-15)27-21(28-20(17)26-14)30-9-10-31-18(13-30)16-11-25-29(2)12-16/h3-4,11-12,15,18H,5-10,13H2,1-2H3/t18-/m1/s1
InChIKeyXZGNKZYOQXYYRK-GOSISDBHSA-N
MW428.49 g/mol
LogP3.94
Rot. Bonds3

About (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine

(2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (PubChem CID 157044784) has the molecular formula C22H26F2N6O and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.

Molecular Properties

Compound Name(2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
PubChem CID157044784
Molecular FormulaC22H26F2N6O
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name(2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
SMILESCc1ccc2c(C3CCC(F)(F)CC3)nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc2n1
InChIInChI=1S/C22H26F2N6O/c1-14-3-4-17-19(15-5-7-22(23,24)8-6-15)27-21(28-20(17)26-14)30-9-10-31-18(13-30)16-11-25-29(2)12-16/h3-4,11-12,15,18H,5-10,13H2,1-2H3/t18-/m1/s1
InChIKeyXZGNKZYOQXYYRK-GOSISDBHSA-N
XLogP3.94
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The IUPAC name of (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine (CID 157044784) is (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine.
What is the SMILES notation for (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The canonical SMILES for (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is Cc1ccc2c(C3CCC(F)(F)CC3)nc(N3CCO[C@@H](c4cnn(C)c4)C3)nc2n1.
What is the InChIKey of (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
The InChIKey is XZGNKZYOQXYYRK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26F2N6O/c1-14-3-4-17-19(15-5-7-22(23,24)8-6-15)27-21(28-20(17)26-14)30-9-10-31-18(13-30)16-11-25-29(2)12-16/h3-4,11-12,15,18H,5-10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine?
(2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine has a molecular weight of 428.49 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-(4,4-difluorocyclohexyl)-7-methylpyrido[2,3-d]pyrimidin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine is sourced from PubChem (CID 157044784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).