(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one

C22H25F2N5OS — CID 89247713

IUPAC(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(C2=CC(c3cnn(C)c3)CS2)N=C1N
InChIInChI=1S/C22H25F2N5OS/c1-21(17-9-14(12-31-17)15-10-26-28(3)11-15)18(19(30)29(4)20(25)27-21)13-5-7-16(8-6-13)22(2,23)24/h5-11,14,18H,12H2,1-4H3,(H2,25,27)/t14?,18?,21-/m1/s1
InChIKeyINKIUYXQEZOXBO-JCPMGCNXSA-N
MW445.54 g/mol
LogP3.58
Rot. Bonds4

About (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one

(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one (PubChem CID 89247713) has the molecular formula C22H25F2N5OS and a molecular weight of 445.54 g/mol. Its IUPAC name is (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
PubChem CID89247713
Molecular FormulaC22H25F2N5OS
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(C2=CC(c3cnn(C)c3)CS2)N=C1N
InChIInChI=1S/C22H25F2N5OS/c1-21(17-9-14(12-31-17)15-10-26-28(3)11-15)18(19(30)29(4)20(25)27-21)13-5-7-16(8-6-13)22(2,23)24/h5-11,14,18H,12H2,1-4H3,(H2,25,27)/t14?,18?,21-/m1/s1
InChIKeyINKIUYXQEZOXBO-JCPMGCNXSA-N
XLogP3.58
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one (CID 89247713) is (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one is CN1C(=O)C(c2ccc(C(C)(F)F)cc2)[C@@](C)(C2=CC(c3cnn(C)c3)CS2)N=C1N.
What is the InChIKey of (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
The InChIKey is INKIUYXQEZOXBO-JCPMGCNXSA-N. The full InChI is InChI=1S/C22H25F2N5OS/c1-21(17-9-14(12-31-17)15-10-26-28(3)11-15)18(19(30)29(4)20(25)27-21)13-5-7-16(8-6-13)22(2,23)24/h5-11,14,18H,12H2,1-4H3,(H2,25,27)/t14?,18?,21-/m1/s1.
What are the key properties of (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one has a molecular weight of 445.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-[3-(1-methylpyrazol-4-yl)-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 89247713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).