N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide

C32H26N6O3 — CID 71556770

IUPACN-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5ccccc5c4)ccc3C)cn2)c1
InChIInChI=1S/C32H26N6O3/c1-3-29(39)35-24-9-6-10-25(16-24)38-32-33-18-27(19-34-32)37-31(41)28-17-26(14-11-20(28)2)36-30(40)23-13-12-21-7-4-5-8-22(21)15-23/h3-19H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
InChIKeyALTLKLAKLUIKNV-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.31
Rot. Bonds8

About N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide

N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide (PubChem CID 71556770) has the molecular formula C32H26N6O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
PubChem CID71556770
Molecular FormulaC32H26N6O3
Molecular Weight542.60 g/mol
Exact Mass542.21
IUPAC NameN-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5ccccc5c4)ccc3C)cn2)c1
InChIInChI=1S/C32H26N6O3/c1-3-29(39)35-24-9-6-10-25(16-24)38-32-33-18-27(19-34-32)37-31(41)28-17-26(14-11-20(28)2)36-30(40)23-13-12-21-7-4-5-8-22(21)15-23/h3-19H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38)
InChIKeyALTLKLAKLUIKNV-UHFFFAOYSA-N
XLogP6.31
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide (CID 71556770) is N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide is C=CC(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4ccc5ccccc5c4)ccc3C)cn2)c1.
What is the InChIKey of N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?
The InChIKey is ALTLKLAKLUIKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O3/c1-3-29(39)35-24-9-6-10-25(16-24)38-32-33-18-27(19-34-32)37-31(41)28-17-26(14-11-20(28)2)36-30(40)23-13-12-21-7-4-5-8-22(21)15-23/h3-19H,1H2,2H3,(H,35,39)(H,36,40)(H,37,41)(H,33,34,38).
What are the key properties of N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide?
N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]carbamoyl]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 71556770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).