N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide

C33H38FN5O2 — CID 24955319

IUPACN-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@H](O)CNCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C33H38FN5O2/c1-22(40)38-30(31(41)20-35-19-24-6-5-7-26(16-24)33(2,3)4)17-23-8-14-28(15-9-23)39-32-18-29(36-21-37-32)25-10-12-27(34)13-11-25/h5-16,18,21,30-31,35,41H,17,19-20H2,1-4H3,(H,38,40)(H,36,37,39)/t30-,31+/m0/s1
InChIKeyYRJBVZPINHOWIE-IOWSJCHKSA-N
MW555.70 g/mol
LogP5.52
Rot. Bonds11

About N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide (PubChem CID 24955319) has the molecular formula C33H38FN5O2 and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide
PubChem CID24955319
Molecular FormulaC33H38FN5O2
Molecular Weight555.70 g/mol
Exact Mass555.30
IUPAC NameN-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@H](O)CNCc1cccc(C(C)(C)C)c1
InChIInChI=1S/C33H38FN5O2/c1-22(40)38-30(31(41)20-35-19-24-6-5-7-26(16-24)33(2,3)4)17-23-8-14-28(15-9-23)39-32-18-29(36-21-37-32)25-10-12-27(34)13-11-25/h5-16,18,21,30-31,35,41H,17,19-20H2,1-4H3,(H,38,40)(H,36,37,39)/t30-,31+/m0/s1
InChIKeyYRJBVZPINHOWIE-IOWSJCHKSA-N
XLogP5.52
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide (CID 24955319) is N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1)[C@H](O)CNCc1cccc(C(C)(C)C)c1.
What is the InChIKey of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is YRJBVZPINHOWIE-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H38FN5O2/c1-22(40)38-30(31(41)20-35-19-24-6-5-7-26(16-24)33(2,3)4)17-23-8-14-28(15-9-23)39-32-18-29(36-21-37-32)25-10-12-27(34)13-11-25/h5-16,18,21,30-31,35,41H,17,19-20H2,1-4H3,(H,38,40)(H,36,37,39)/t30-,31+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 555.70 g/mol, XLogP of 5.52, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-1-[4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 24955319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).