US10023543, Example 30

C24H24FN5O2 — CID 118483145

IUPAC4-[2-[(3R)-3-aminopiperidin-1-yl]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C(=C(N=C1N2CCC[C@H](C2)N)C3=CC(=C(C=C3)C#N)F)C4=CC=C(C=C4)OC
InChIInChI=1S/C24H24FN5O2/c1-29-23(31)21(15-7-9-19(32-2)10-8-15)22(16-5-6-17(13-26)20(25)12-16)28-24(29)30-11-3-4-18(27)14-30/h5-10,12,18H,3-4,11,14,27H2,1-2H3/t18-/m1/s1
InChIKeyYEMSSUBRSBUHIG-GOSISDBHSA-N
MW433.50 g/mol
LogP2.10
Rot. Bonds4

About US10023543, Example 30

US10023543, Example 30 (PubChem CID 118483145) has the molecular formula C24H24FN5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[2-[(3R)-3-aminopiperidin-1-yl]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound NameUS10023543, Example 30
PubChem CID118483145
Molecular FormulaC24H24FN5O2
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name4-[2-[(3R)-3-aminopiperidin-1-yl]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C(=C(N=C1N2CCC[C@H](C2)N)C3=CC(=C(C=C3)C#N)F)C4=CC=C(C=C4)OC
InChIInChI=1S/C24H24FN5O2/c1-29-23(31)21(15-7-9-19(32-2)10-8-15)22(16-5-6-17(13-26)20(25)12-16)28-24(29)30-11-3-4-18(27)14-30/h5-10,12,18H,3-4,11,14,27H2,1-2H3/t18-/m1/s1
InChIKeyYEMSSUBRSBUHIG-GOSISDBHSA-N
XLogP2.10
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity825

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pulrodemstat
CID 118483201
Pulrodemstat besilate
CID 129096972
US10023543, Example 2
CID 118483199
US10023543, Example 5
CID 118490179
6-(4-Methoxyphenyl)-2-(4-methylpiperidin-1-yl)-4-oxo-1,4-dihydropyrimidine-5-carbonitrile
CID 135476887
2-[2-(3-(R)-Aminopiperidin-1-yl)-5-(2-methoxyphenyl)-6-oxo-6H-pyrimidin-1-ylmethyl]benzonitrile
CID 11258527
2-(Cyclohexylamino)-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135434904
4-Hydroxy-6-(4-methoxyphenyl)-2-(2-morpholinoethylamino)pyrimidine-5-carbonitrile
CID 135434916
4-[2-[(4-ethoxyphenyl)methylamino]-3-methoxy-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-3-fluorobenzonitrile
CID 66685790
US10023543, Example 27
CID 118483082
US10023543, Example 53
CID 118483087
US10023543, Example 22
CID 118483089

Frequently Asked Questions

What is the IUPAC name of US10023543, Example 30?
The IUPAC name of US10023543, Example 30 (CID 118483145) is 4-[2-[(3R)-3-aminopiperidin-1-yl]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for US10023543, Example 30?
The canonical SMILES for US10023543, Example 30 is CN1C(=O)C(=C(N=C1N2CCC[C@H](C2)N)C3=CC(=C(C=C3)C#N)F)C4=CC=C(C=C4)OC.
What is the InChIKey of US10023543, Example 30?
The InChIKey is YEMSSUBRSBUHIG-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-29-23(31)21(15-7-9-19(32-2)10-8-15)22(16-5-6-17(13-26)20(25)12-16)28-24(29)30-11-3-4-18(27)14-30/h5-10,12,18H,3-4,11,14,27H2,1-2H3/t18-/m1/s1.
What are the key properties of US10023543, Example 30?
US10023543, Example 30 has a molecular weight of 433.50 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US10023543, Example 30 is sourced from PubChem (CID 118483145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).