1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea

C22H27FN8O — CID 10138032

IUPAC1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2cc1F
InChIInChI=1S/C22H27FN8O/c1-22(2,3)30-21(32)29-19-17(23)12-14-13-25-20(28-18(14)27-19)26-15-4-6-16(7-5-15)31-10-8-24-9-11-31/h4-7,12-13,24H,8-11H2,1-3H3,(H3,25,26,27,28,29,30,32)
InChIKeyFTPGODXQOCTHDX-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.24
Rot. Bonds4

About 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 10138032) has the molecular formula C22H27FN8O and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID10138032
Molecular FormulaC22H27FN8O
Molecular Weight438.51 g/mol
Exact Mass438.23
IUPAC Name1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2cc1F
InChIInChI=1S/C22H27FN8O/c1-22(2,3)30-21(32)29-19-17(23)12-14-13-25-20(28-18(14)27-19)26-15-4-6-16(7-5-15)31-10-8-24-9-11-31/h4-7,12-13,24H,8-11H2,1-3H3,(H3,25,26,27,28,29,30,32)
InChIKeyFTPGODXQOCTHDX-UHFFFAOYSA-N
XLogP3.24
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea
CID 22134731
1-[6-cyano-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]-3-cyclohexylurea
CID 10183766
4-methyl-N-[2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 10204086
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038
2-[[5-fluoro-4-(4-piperazin-1-ylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 175965161
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
CID 58640944
N-tert-butyl-3-[[5-methyl-2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfinamide
CID 71196208
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-(imidazo[1,5-a]pyridin-6-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 15604665
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 10138032) is 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea is CC(C)(C)NC(=O)Nc1nc2nc(Nc3ccc(N4CCNCC4)cc3)ncc2cc1F.
What is the InChIKey of 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is FTPGODXQOCTHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O/c1-22(2,3)30-21(32)29-19-17(23)12-14-13-25-20(28-18(14)27-19)26-15-4-6-16(7-5-15)31-10-8-24-9-11-31/h4-7,12-13,24H,8-11H2,1-3H3,(H3,25,26,27,28,29,30,32).
What are the key properties of 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 438.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 10138032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).