3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one

C19H21ClF2N4O2 — CID 160726626

IUPAC3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
SMILESCc1cc(N2CCCOC[C@@H]2c2ccc(CC(=O)C(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C19H21ClF2N4O2/c1-11-7-17(25-19(23)24-11)26-5-2-6-28-10-15(26)13-4-3-12(8-14(13)20)9-16(27)18(21)22/h3-4,7-8,15,18H,2,5-6,9-10H2,1H3,(H2,23,24,25)/t15-/m1/s1
InChIKeyRTUHUQYBQVXAAV-OAHLLOKOSA-N
MW410.85 g/mol
LogP3.37
Rot. Bonds5

About 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one

3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one (PubChem CID 160726626) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
PubChem CID160726626
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Name3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one
SMILESCc1cc(N2CCCOC[C@@H]2c2ccc(CC(=O)C(F)F)cc2Cl)nc(N)n1
InChIInChI=1S/C19H21ClF2N4O2/c1-11-7-17(25-19(23)24-11)26-5-2-6-28-10-15(26)13-4-3-12(8-14(13)20)9-16(27)18(21)22/h3-4,7-8,15,18H,2,5-6,9-10H2,1H3,(H2,23,24,25)/t15-/m1/s1
InChIKeyRTUHUQYBQVXAAV-OAHLLOKOSA-N
XLogP3.37
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
The IUPAC name of 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one (CID 160726626) is 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one.
What is the SMILES notation for 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
The canonical SMILES for 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one is Cc1cc(N2CCCOC[C@@H]2c2ccc(CC(=O)C(F)F)cc2Cl)nc(N)n1.
What is the InChIKey of 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
The InChIKey is RTUHUQYBQVXAAV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c1-11-7-17(25-19(23)24-11)26-5-2-6-28-10-15(26)13-4-3-12(8-14(13)20)9-16(27)18(21)22/h3-4,7-8,15,18H,2,5-6,9-10H2,1H3,(H2,23,24,25)/t15-/m1/s1.
What are the key properties of 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one?
3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one has a molecular weight of 410.85 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chlorophenyl]-1,1-difluoropropan-2-one is sourced from PubChem (CID 160726626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).