1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C26H30FN5O3 — CID 71727135

IUPAC1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(C([C@H]2CCCN2)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)cc1F
InChIInChI=1S/C26H30FN5O3/c1-34-23-5-4-18(15-20(23)27)25(22-3-2-10-28-22)32-12-7-17(16-24(32)33)21-6-11-29-26(31-21)30-19-8-13-35-14-9-19/h4-7,11-12,15-16,19,22,25,28H,2-3,8-10,13-14H2,1H3,(H,29,30,31)/t22-,25?/m1/s1
InChIKeySVRRIQDPELDWCV-UFUCKMQHSA-N
MW479.56 g/mol
LogP3.39
Rot. Bonds7

About 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 71727135) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID71727135
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESCOc1ccc(C([C@H]2CCCN2)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)cc1F
InChIInChI=1S/C26H30FN5O3/c1-34-23-5-4-18(15-20(23)27)25(22-3-2-10-28-22)32-12-7-17(16-24(32)33)21-6-11-29-26(31-21)30-19-8-13-35-14-9-19/h4-7,11-12,15-16,19,22,25,28H,2-3,8-10,13-14H2,1H3,(H,29,30,31)/t22-,25?/m1/s1
InChIKeySVRRIQDPELDWCV-UFUCKMQHSA-N
XLogP3.39
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 71727135) is 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is COc1ccc(C([C@H]2CCCN2)n2ccc(-c3ccnc(NC4CCOCC4)n3)cc2=O)cc1F.
What is the InChIKey of 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is SVRRIQDPELDWCV-UFUCKMQHSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-34-23-5-4-18(15-20(23)27)25(22-3-2-10-28-22)32-12-7-17(16-24(32)33)21-6-11-29-26(31-21)30-19-8-13-35-14-9-19/h4-7,11-12,15-16,19,22,25,28H,2-3,8-10,13-14H2,1H3,(H,29,30,31)/t22-,25?/m1/s1.
What are the key properties of 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 479.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-fluoro-4-methoxyphenyl)-[(2R)-pyrrolidin-2-yl]methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 71727135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).