4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide

C34H38FN7O4 — CID 11250624

IUPAC4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)nc1Oc1ccccc1C(N)=O
InChIInChI=1S/C34H38FN7O4/c1-22-8-6-9-23(2)30(22)39-32(44)26-21-37-34(40-33(26)46-28-11-5-4-10-25(28)31(36)43)38-24-12-13-29(27(35)20-24)45-19-7-14-42-17-15-41(3)16-18-42/h4-6,8-13,20-21H,7,14-19H2,1-3H3,(H2,36,43)(H,39,44)(H,37,38,40)
InChIKeyNPIKPNZGTMSPBS-UHFFFAOYSA-N
MW627.72 g/mol
LogP5.14
Rot. Bonds12

About 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide

4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (PubChem CID 11250624) has the molecular formula C34H38FN7O4 and a molecular weight of 627.72 g/mol. Its IUPAC name is 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
PubChem CID11250624
Molecular FormulaC34H38FN7O4
Molecular Weight627.72 g/mol
Exact Mass627.30
IUPAC Name4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)nc1Oc1ccccc1C(N)=O
InChIInChI=1S/C34H38FN7O4/c1-22-8-6-9-23(2)30(22)39-32(44)26-21-37-34(40-33(26)46-28-11-5-4-10-25(28)31(36)43)38-24-12-13-29(27(35)20-24)45-19-7-14-42-17-15-41(3)16-18-42/h4-6,8-13,20-21H,7,14-19H2,1-3H3,(H2,36,43)(H,39,44)(H,37,38,40)
InChIKeyNPIKPNZGTMSPBS-UHFFFAOYSA-N
XLogP5.14
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.72
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide (CID 11250624) is 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)nc1Oc1ccccc1C(N)=O.
What is the InChIKey of 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
The InChIKey is NPIKPNZGTMSPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O4/c1-22-8-6-9-23(2)30(22)39-32(44)26-21-37-34(40-33(26)46-28-11-5-4-10-25(28)31(36)43)38-24-12-13-29(27(35)20-24)45-19-7-14-42-17-15-41(3)16-18-42/h4-6,8-13,20-21H,7,14-19H2,1-3H3,(H2,36,43)(H,39,44)(H,37,38,40).
What are the key properties of 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide?
4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide has a molecular weight of 627.72 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carbamoylphenoxy)-N-(2,6-dimethylphenyl)-2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11250624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).