3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione

C33H29FN4O4 — CID 123495855

IUPAC3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(C(N)O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)ccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C33H29FN4O4/c1-18-22(5-4-6-27(18)38-28(39)15-16-37(32(38)41)21-10-8-20(34)9-11-21)23-13-14-25(31(35)40)30-29(23)24-12-7-19(33(2,3)42)17-26(24)36-30/h4-17,31,36,40,42H,35H2,1-3H3
InChIKeyMCKYXHPSOZRGRR-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.91
Rot. Bonds5

About 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione

3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione (PubChem CID 123495855) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione
PubChem CID123495855
Molecular FormulaC33H29FN4O4
Molecular Weight564.62 g/mol
Exact Mass564.22
IUPAC Name3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(C(N)O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)ccn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C33H29FN4O4/c1-18-22(5-4-6-27(18)38-28(39)15-16-37(32(38)41)21-10-8-20(34)9-11-21)23-13-14-25(31(35)40)30-29(23)24-12-7-19(33(2,3)42)17-26(24)36-30/h4-17,31,36,40,42H,35H2,1-3H3
InChIKeyMCKYXHPSOZRGRR-UHFFFAOYSA-N
XLogP4.91
TPSA126.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-(6-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 162646229
4-[3-(7-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366090
4-[3-(6-fluoro-4-oxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141366015
N-[7-(2-hydroxypropan-2-yl)-4-[3-(7-methoxy-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-9H-carbazol-1-yl]formamide
CID 174801162
4-[3-(3,4-dimethyl-2-oxopyrrolidin-1-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 59375151
4-[3-[(7-fluoroquinazolin-4-yl)amino]-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 141365987
3-fluoro-4-[3-(7-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
CID 134365684
4-(3-anilino-2-methylphenyl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 130362597
3-chloro-4-[3-(8-chloro-2,4-dioxo-1H-quinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
CID 137429145
(1S)-4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-3-methyl-2,9-dihydro-1H-carbazole-1-carboxamide
CID 131977980
3-chloro-4-[3-(5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-2,9-dihydro-1H-carbazole-1-carboxamide
CID 123930147
4-[3-(5-chloro-1,3-dioxopyrido[1,2-c]pyrimidin-2-yl)-2-methylphenyl]-7-(2-methylpropanoylamino)-9H-carbazole-1-carboxamide
CID 123275987

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione (CID 123495855) is 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione is Cc1c(-c2ccc(C(N)O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)ccn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione?
The InChIKey is MCKYXHPSOZRGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-18-22(5-4-6-27(18)38-28(39)15-16-37(32(38)41)21-10-8-20(34)9-11-21)23-13-14-25(31(35)40)30-29(23)24-12-7-19(33(2,3)42)17-26(24)36-30/h4-17,31,36,40,42H,35H2,1-3H3.
What are the key properties of 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione?
3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione has a molecular weight of 564.62 g/mol, XLogP of 4.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[amino(hydroxy)methyl]-7-(2-hydroxypropan-2-yl)-9H-carbazol-4-yl]-2-methylphenyl]-1-(4-fluorophenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 123495855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).