4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C23H21F2N5O2 — CID 118483082

IUPAC4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CC[C@@H](N)C3)n(C)c2=O)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-29-22(31)20(13-5-6-19(32-2)18(25)9-13)21(14-3-4-15(11-26)17(24)10-14)28-23(29)30-8-7-16(27)12-30/h3-6,9-10,16H,7-8,12,27H2,1-2H3/t16-/m1/s1
InChIKeyZCBLKDZPSPBXFO-MRXNPFEDSA-N
MW437.45 g/mol
LogP2.81
Rot. Bonds4

About 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483082) has the molecular formula C23H21F2N5O2 and a molecular weight of 437.45 g/mol. Its IUPAC name is 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483082
Molecular FormulaC23H21F2N5O2
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CC[C@@H](N)C3)n(C)c2=O)cc1F
InChIInChI=1S/C23H21F2N5O2/c1-29-22(31)20(13-5-6-19(32-2)18(25)9-13)21(14-3-4-15(11-26)17(24)10-14)28-23(29)30-8-7-16(27)12-30/h3-6,9-10,16H,7-8,12,27H2,1-2H3/t16-/m1/s1
InChIKeyZCBLKDZPSPBXFO-MRXNPFEDSA-N
XLogP2.81
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Pulrodemstat
CID 118483201
Pulrodemstat besilate
CID 129096972
US10023543, Example 2
CID 118483199
US10023543, Example 5
CID 118490179
US10023543, Example 53
CID 118483087
US10023543, Example 22
CID 118483089
US10023543, Example 54
CID 118483094
US9573930, Example 98
CID 118483103
US10023543, Example 11
CID 118483110
US10023543, Example 70
CID 118483114
US9771329, Example 96
CID 118483131
US10023543, Example 38
CID 118483135

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483082) is 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CC[C@@H](N)C3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is ZCBLKDZPSPBXFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21F2N5O2/c1-29-22(31)20(13-5-6-19(32-2)18(25)9-13)21(14-3-4-15(11-26)17(24)10-14)28-23(29)30-8-7-16(27)12-30/h3-6,9-10,16H,7-8,12,27H2,1-2H3/t16-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 437.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-aminopyrrolidin-1-yl]-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).