1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid

C26H30N4O2 — CID 46185251

IUPAC1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)O)CCCC3)cc2)n1
InChIInChI=1S/C26H30N4O2/c1-25(2,3)30-22-17-21(18-9-5-4-6-10-18)28-24(29-22)27-20-13-11-19(12-14-20)26(23(31)32)15-7-8-16-26/h4-6,9-14,17H,7-8,15-16H2,1-3H3,(H,31,32)(H2,27,28,29,30)
InChIKeyPJNOFPDQDQDKAJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.99
Rot. Bonds6

About 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid

1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid (PubChem CID 46185251) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid
PubChem CID46185251
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)O)CCCC3)cc2)n1
InChIInChI=1S/C26H30N4O2/c1-25(2,3)30-22-17-21(18-9-5-4-6-10-18)28-24(29-22)27-20-13-11-19(12-14-20)26(23(31)32)15-7-8-16-26/h4-6,9-14,17H,7-8,15-16H2,1-3H3,(H,31,32)(H2,27,28,29,30)
InChIKeyPJNOFPDQDQDKAJ-UHFFFAOYSA-N
XLogP5.99
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 46185252
1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 173482216
[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate
CID 87525399
methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362220
1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 46185752
4-N-tert-butyl-2-N-(4-methoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937801
methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362290
2-N-tert-butyl-4-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937847
N-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112934396
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112932746
methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 46185501
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid (CID 46185251) is 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid is CC(C)(C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)O)CCCC3)cc2)n1.
What is the InChIKey of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid?
The InChIKey is PJNOFPDQDQDKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-25(2,3)30-22-17-21(18-9-5-4-6-10-18)28-24(29-22)27-20-13-11-19(12-14-20)26(23(31)32)15-7-8-16-26/h4-6,9-14,17H,7-8,15-16H2,1-3H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid?
1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 5.99, 6 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 46185251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).