1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea

C25H34N8O — CID 22134731

IUPAC1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCc1cc2cnc(Nc3ccc(N4CC(C)NC(C)C4)cc3)nc2nc1NC(=O)NC(C)(C)C
InChIInChI=1S/C25H34N8O/c1-15-11-18-12-26-23(30-22(18)29-21(15)31-24(34)32-25(4,5)6)28-19-7-9-20(10-8-19)33-13-16(2)27-17(3)14-33/h7-12,16-17,27H,13-14H2,1-6H3,(H3,26,28,29,30,31,32,34)
InChIKeyIWQRQXJFCBIGMI-UHFFFAOYSA-N
MW462.60 g/mol
LogP4.18
Rot. Bonds4

About 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 22134731) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID22134731
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC Name1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCc1cc2cnc(Nc3ccc(N4CC(C)NC(C)C4)cc3)nc2nc1NC(=O)NC(C)(C)C
InChIInChI=1S/C25H34N8O/c1-15-11-18-12-26-23(30-22(18)29-21(15)31-24(34)32-25(4,5)6)28-19-7-9-20(10-8-19)33-13-16(2)27-17(3)14-33/h7-12,16-17,27H,13-14H2,1-6H3,(H3,26,28,29,30,31,32,34)
InChIKeyIWQRQXJFCBIGMI-UHFFFAOYSA-N
XLogP4.18
TPSA107.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea (CID 22134731) is 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea is Cc1cc2cnc(Nc3ccc(N4CC(C)NC(C)C4)cc3)nc2nc1NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is IWQRQXJFCBIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O/c1-15-11-18-12-26-23(30-22(18)29-21(15)31-24(34)32-25(4,5)6)28-19-7-9-20(10-8-19)33-13-16(2)27-17(3)14-33/h7-12,16-17,27H,13-14H2,1-6H3,(H3,26,28,29,30,31,32,34).
What are the key properties of 1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 462.60 g/mol, XLogP of 4.18, 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-[2-[4-(3,5-dimethylpiperazin-1-yl)anilino]-6-methylpyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 22134731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).