N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C27H23F6N7O6 — CID 10305054

IUPACN-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N7O2.2C2HF3O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23;2*3-2(4,5)1(6)7/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29);2*(H,6,7)
InChIKeyRSBVRVTZXMEMMN-UHFFFAOYSA-N
MW655.51 g/mol
LogP4.45
Rot. Bonds6

About N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10305054) has the molecular formula C27H23F6N7O6 and a molecular weight of 655.51 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID10305054
Molecular FormulaC27H23F6N7O6
Molecular Weight655.51 g/mol
Exact Mass655.16
IUPAC NameN-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N7O2.2C2HF3O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23;2*3-2(4,5)1(6)7/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29);2*(H,6,7)
InChIKeyRSBVRVTZXMEMMN-UHFFFAOYSA-N
XLogP4.45
TPSA226.14 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.51
LogP ≤ 54.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 10278413
methyl N-[3-[[4-(aminomethyl)phenyl]carbamoyl]-7-carbamimidoylnaphthalen-1-yl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 74763879
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(pyrimidin-2-ylamino)benzamide
CID 31861938
4-[5-(aminomethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzamide;2,2,2-trifluoroacetic acid
CID 172895144
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
[6-carbamimidoyl-2-(phenylcarbamoyl)-4-(pyrimidin-2-ylamino)naphthalen-1-yl] 2,2,2-trifluoroacetate
CID 70063295
3-N-phenylbenzene-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 122516877
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749
4-[(Z)-N'-hydroxycarbamimidoyl]-N-pyridin-4-ylbenzamide
CID 58946084
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
4-(aminomethyl)-N-(4-aminophenyl)benzamide
CID 90103909

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 10305054) is N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c3cc(/C(N)=N/O)ccc3c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RSBVRVTZXMEMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2.2C2HF3O2/c24-13-14-2-6-18(7-3-14)28-22(31)17-10-15-4-5-16(21(25)30-32)11-19(15)20(12-17)29-23-26-8-1-9-27-23;2*3-2(4,5)1(6)7/h1-12,32H,13,24H2,(H2,25,30)(H,28,31)(H,26,27,29);2*(H,6,7).
What are the key properties of N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 655.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]-6-[(Z)-N'-hydroxycarbamimidoyl]-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10305054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).