1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde

C19H24F2N6O2 — CID 139300397

IUPAC1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde
SMILESCc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1C=O
InChIInChI=1S/C19H24F2N6O2/c1-13-11-27(25-15(13)12-28)18-23-16(22-14-2-4-19(20,21)5-3-14)10-17(24-18)26-6-8-29-9-7-26/h10-12,14H,2-9H2,1H3,(H,22,23,24)
InChIKeyQLSZSQCYBXOOSE-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde

1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde (PubChem CID 139300397) has the molecular formula C19H24F2N6O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde
PubChem CID139300397
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde
SMILESCc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1C=O
InChIInChI=1S/C19H24F2N6O2/c1-13-11-27(25-15(13)12-28)18-23-16(22-14-2-4-19(20,21)5-3-14)10-17(24-18)26-6-8-29-9-7-26/h10-12,14H,2-9H2,1H3,(H,22,23,24)
InChIKeyQLSZSQCYBXOOSE-UHFFFAOYSA-N
XLogP2.61
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
The IUPAC name of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde (CID 139300397) is 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
The canonical SMILES for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde is Cc1cn(-c2nc(NC3CCC(F)(F)CC3)cc(N3CCOCC3)n2)nc1C=O.
What is the InChIKey of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
The InChIKey is QLSZSQCYBXOOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c1-13-11-27(25-15(13)12-28)18-23-16(22-14-2-4-19(20,21)5-3-14)10-17(24-18)26-6-8-29-9-7-26/h10-12,14H,2-9H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde?
1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde has a molecular weight of 406.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,4-difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]-4-methylpyrazole-3-carbaldehyde is sourced from PubChem (CID 139300397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).