1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

C31H32FN5O — CID 46183288

IUPAC1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)Nc4ccc(F)cc4)CCC3)cc2)n1
InChIInChI=1S/C31H32FN5O/c1-30(2,3)37-27-20-26(21-8-5-4-6-9-21)35-29(36-27)34-25-14-10-22(11-15-25)31(18-7-19-31)28(38)33-24-16-12-23(32)13-17-24/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,33,38)(H2,34,35,36,37)
InChIKeyNDPDJPHDQKEWCW-UHFFFAOYSA-N
MW509.63 g/mol
LogP7.30
Rot. Bonds7

About 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 46183288) has the molecular formula C31H32FN5O and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID46183288
Molecular FormulaC31H32FN5O
Molecular Weight509.63 g/mol
Exact Mass509.26
IUPAC Name1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)Nc4ccc(F)cc4)CCC3)cc2)n1
InChIInChI=1S/C31H32FN5O/c1-30(2,3)37-27-20-26(21-8-5-4-6-9-21)35-29(36-27)34-25-14-10-22(11-15-25)31(18-7-19-31)28(38)33-24-16-12-23(32)13-17-24/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,33,38)(H2,34,35,36,37)
InChIKeyNDPDJPHDQKEWCW-UHFFFAOYSA-N
XLogP7.30
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (CID 46183288) is 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)Nc4ccc(F)cc4)CCC3)cc2)n1.
What is the InChIKey of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is NDPDJPHDQKEWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O/c1-30(2,3)37-27-20-26(21-8-5-4-6-9-21)35-29(36-27)34-25-14-10-22(11-15-25)31(18-7-19-31)28(38)33-24-16-12-23(32)13-17-24/h4-6,8-17,20H,7,18-19H2,1-3H3,(H,33,38)(H2,34,35,36,37).
What are the key properties of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 7.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 46183288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).