4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid

C32H32N6O4 — CID 59789741

IUPAC4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2cccc(-c3nc(N4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c3C(=O)O)c2)cc1
InChIInChI=1S/C32H32N6O4/c1-32(2,3)22-7-10-24(11-8-22)42-25-6-4-5-20(18-25)28-27(30(39)40)29(36-31(35-28)38-13-15-41-16-14-38)34-23-9-12-26-21(17-23)19-33-37-26/h4-12,17-19H,13-16H2,1-3H3,(H,33,37)(H,39,40)(H,34,35,36)
InChIKeyRXQYJJQMTPJKQH-UHFFFAOYSA-N
MW564.65 g/mol
LogP6.39
Rot. Bonds7

About 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid

4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid (PubChem CID 59789741) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid
PubChem CID59789741
Molecular FormulaC32H32N6O4
Molecular Weight564.65 g/mol
Exact Mass564.25
IUPAC Name4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid
SMILESCC(C)(C)c1ccc(Oc2cccc(-c3nc(N4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c3C(=O)O)c2)cc1
InChIInChI=1S/C32H32N6O4/c1-32(2,3)22-7-10-24(11-8-22)42-25-6-4-5-20(18-25)28-27(30(39)40)29(36-31(35-28)38-13-15-41-16-14-38)34-23-9-12-26-21(17-23)19-33-37-26/h4-12,17-19H,13-16H2,1-3H3,(H,33,37)(H,39,40)(H,34,35,36)
InChIKeyRXQYJJQMTPJKQH-UHFFFAOYSA-N
XLogP6.39
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid with MolForge

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Related Compounds

[4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-5-yl] hydrogen carbonate
CID 67421540
4-[3-(2-hydroxyethoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 59789672
4-(3-hydroxyphenyl)-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 59789728
N-(2-morpholin-4-yl-6-phenylpyrimidin-4-yl)-1H-indazol-5-amine
CID 52944867
N-[3-[6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidin-4-yl]phenyl]hydroxylamine
CID 89423887
N-[6-(3-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-yl]-1H-indazol-5-amine
CID 52946107
N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 59361906
N-[6-(4-methylsulfonylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]-1H-indazol-5-amine
CID 59789685
N-[6-(4-methoxy-3-methylphenyl)-2-morpholin-4-ylpyrimidin-4-yl]-1H-indazol-5-amine
CID 59789810
N-(1H-indazol-5-yl)-2-[4-(3-methoxyphenyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-4-amine
CID 59130339
2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 59130336
4-(1H-indazol-5-ylamino)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 505757

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid (CID 59789741) is 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid is CC(C)(C)c1ccc(Oc2cccc(-c3nc(N4CCOCC4)nc(Nc4ccc5[nH]ncc5c4)c3C(=O)O)c2)cc1.
What is the InChIKey of 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
The InChIKey is RXQYJJQMTPJKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c1-32(2,3)22-7-10-24(11-8-22)42-25-6-4-5-20(18-25)28-27(30(39)40)29(36-31(35-28)38-13-15-41-16-14-38)34-23-9-12-26-21(17-23)19-33-37-26/h4-12,17-19H,13-16H2,1-3H3,(H,33,37)(H,39,40)(H,34,35,36).
What are the key properties of 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid?
4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenoxy)phenyl]-6-(1H-indazol-5-ylamino)-2-morpholin-4-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 59789741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).