1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

C22H23ClFN5O2 — CID 84973119

IUPAC1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESNC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O
InChIInChI=1S/C22H23ClFN5O2/c23-17-2-1-15(11-18(17)24)20(13-25)29-8-4-14(12-21(29)30)19-3-7-26-22(28-19)27-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20H,5-6,9-10,13,25H2,(H,26,27,28)/t20-/m1/s1
InChIKeyBWBSCXSGOGYALU-HXUWFJFHSA-N
MW443.91 g/mol
LogP3.24
Rot. Bonds6

About 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one

1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (PubChem CID 84973119) has the molecular formula C22H23ClFN5O2 and a molecular weight of 443.91 g/mol. Its IUPAC name is 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
PubChem CID84973119
Molecular FormulaC22H23ClFN5O2
Molecular Weight443.91 g/mol
Exact Mass443.15
IUPAC Name1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
SMILESNC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O
InChIInChI=1S/C22H23ClFN5O2/c23-17-2-1-15(11-18(17)24)20(13-25)29-8-4-14(12-21(29)30)19-3-7-26-22(28-19)27-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20H,5-6,9-10,13,25H2,(H,26,27,28)/t20-/m1/s1
InChIKeyBWBSCXSGOGYALU-HXUWFJFHSA-N
XLogP3.24
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one (CID 84973119) is 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is NC[C@H](c1ccc(Cl)c(F)c1)n1ccc(-c2ccnc(NC3CCOCC3)n2)cc1=O.
What is the InChIKey of 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
The InChIKey is BWBSCXSGOGYALU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23ClFN5O2/c23-17-2-1-15(11-18(17)24)20(13-25)29-8-4-14(12-21(29)30)19-3-7-26-22(28-19)27-16-5-9-31-10-6-16/h1-4,7-8,11-12,16,20H,5-6,9-10,13,25H2,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one?
1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one has a molecular weight of 443.91 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-amino-1-(4-chloro-3-fluorophenyl)ethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 84973119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).