5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide

C28H32ClF2N5O3 — CID 57451516

IUPAC5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2nc(N3CCOCC3)ncc2Cl)c1
InChIInChI=1S/C28H32ClF2N5O3/c1-2-18-4-3-5-19(10-18)15-32-17-25(37)24(13-20-11-21(30)14-22(31)12-20)34-27(38)26-23(29)16-33-28(35-26)36-6-8-39-9-7-36/h3-5,10-12,14,16,24-25,32,37H,2,6-9,13,15,17H2,1H3,(H,34,38)/t24-,25-/m0/s1
InChIKeyKTSHRWLDKINZLG-DQEYMECFSA-N
MW560.05 g/mol
LogP3.30
Rot. Bonds11

About 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide

5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 57451516) has the molecular formula C28H32ClF2N5O3 and a molecular weight of 560.05 g/mol. Its IUPAC name is 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID57451516
Molecular FormulaC28H32ClF2N5O3
Molecular Weight560.05 g/mol
Exact Mass559.22
IUPAC Name5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2nc(N3CCOCC3)ncc2Cl)c1
InChIInChI=1S/C28H32ClF2N5O3/c1-2-18-4-3-5-19(10-18)15-32-17-25(37)24(13-20-11-21(30)14-22(31)12-20)34-27(38)26-23(29)16-33-28(35-26)36-6-8-39-9-7-36/h3-5,10-12,14,16,24-25,32,37H,2,6-9,13,15,17H2,1H3,(H,34,38)/t24-,25-/m0/s1
InChIKeyKTSHRWLDKINZLG-DQEYMECFSA-N
XLogP3.30
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 57451516) is 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2nc(N3CCOCC3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is KTSHRWLDKINZLG-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32ClF2N5O3/c1-2-18-4-3-5-19(10-18)15-32-17-25(37)24(13-20-11-21(30)14-22(31)12-20)34-27(38)26-23(29)16-33-28(35-26)36-6-8-39-9-7-36/h3-5,10-12,14,16,24-25,32,37H,2,6-9,13,15,17H2,1H3,(H,34,38)/t24-,25-/m0/s1.
What are the key properties of 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide?
5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 560.05 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 57451516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).