N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide

C29H24N6O2 — CID 71555872

IUPACN-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C29H24N6O2/c1-18-9-12-24(33-27(36)21-11-10-19-5-2-3-6-20(19)13-21)15-26(18)28(37)34-25-16-31-29(32-17-25)35-23-8-4-7-22(30)14-23/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyPPGPPDAKFCUXOF-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.77
Rot. Bonds6

About N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide

N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide (PubChem CID 71555872) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide
PubChem CID71555872
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC NameN-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C29H24N6O2/c1-18-9-12-24(33-27(36)21-11-10-19-5-2-3-6-20(19)13-21)15-26(18)28(37)34-25-16-31-29(32-17-25)35-23-8-4-7-22(30)14-23/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyPPGPPDAKFCUXOF-UHFFFAOYSA-N
XLogP5.77
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide (CID 71555872) is N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide is Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide?
The InChIKey is PPGPPDAKFCUXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-18-9-12-24(33-27(36)21-11-10-19-5-2-3-6-20(19)13-21)15-26(18)28(37)34-25-16-31-29(32-17-25)35-23-8-4-7-22(30)14-23/h2-17H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35).
What are the key properties of N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide?
N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide has a molecular weight of 488.55 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-aminoanilino)pyrimidin-5-yl]carbamoyl]-4-methylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 71555872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).