6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C32H31F3N6O3 — CID 23653140

IUPAC6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(NC(=O)C6CC6)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H31F3N6O3/c1-40-11-13-41(14-12-40)18-22-7-8-23(16-27(22)32(33,34)35)38-31(43)26-4-2-3-21-15-24(9-10-25(21)26)44-29-17-28(36-19-37-29)39-30(42)20-5-6-20/h2-4,7-10,15-17,19-20H,5-6,11-14,18H2,1H3,(H,38,43)(H,36,37,39,42)
InChIKeyZLQZUORLDGLVRJ-UHFFFAOYSA-N
MW604.63 g/mol
LogP5.79
Rot. Bonds8

About 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 23653140) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID23653140
Molecular FormulaC32H31F3N6O3
Molecular Weight604.63 g/mol
Exact Mass604.24
IUPAC Name6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(NC(=O)C6CC6)ncn5)ccc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H31F3N6O3/c1-40-11-13-41(14-12-40)18-22-7-8-23(16-27(22)32(33,34)35)38-31(43)26-4-2-3-21-15-24(9-10-25(21)26)44-29-17-28(36-19-37-29)39-30(42)20-5-6-20/h2-4,7-10,15-17,19-20H,5-6,11-14,18H2,1H3,(H,38,43)(H,36,37,39,42)
InChIKeyZLQZUORLDGLVRJ-UHFFFAOYSA-N
XLogP5.79
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 23653140) is 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cccc4cc(Oc5cc(NC(=O)C6CC6)ncn5)ccc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is ZLQZUORLDGLVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-40-11-13-41(14-12-40)18-22-7-8-23(16-27(22)32(33,34)35)38-31(43)26-4-2-3-21-15-24(9-10-25(21)26)44-29-17-28(36-19-37-29)39-30(42)20-5-6-20/h2-4,7-10,15-17,19-20H,5-6,11-14,18H2,1H3,(H,38,43)(H,36,37,39,42).
What are the key properties of 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 23653140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).