1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea

C22H24ClN7O2 — CID 142425520

IUPAC1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
SMILESC/C=N\N(NC)c1ncc(NC(=O)Nc2cnc3ccc(OC)cc3c2C2CC2)cc1Cl
InChIInChI=1S/C22H24ClN7O2/c1-4-27-30(24-2)21-17(23)9-14(11-26-21)28-22(31)29-19-12-25-18-8-7-15(32-3)10-16(18)20(19)13-5-6-13/h4,7-13,24H,5-6H2,1-3H3,(H2,28,29,31)/b27-4-
InChIKeyBYFHICXIWRVNQR-MEOYLPNLSA-N
MW453.93 g/mol
LogP4.76
Rot. Bonds7

About 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea

1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea (PubChem CID 142425520) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea.

Molecular Properties

Compound Name1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
PubChem CID142425520
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea
SMILESC/C=N\N(NC)c1ncc(NC(=O)Nc2cnc3ccc(OC)cc3c2C2CC2)cc1Cl
InChIInChI=1S/C22H24ClN7O2/c1-4-27-30(24-2)21-17(23)9-14(11-26-21)28-22(31)29-19-12-25-18-8-7-15(32-3)10-16(18)20(19)13-5-6-13/h4,7-13,24H,5-6H2,1-3H3,(H2,28,29,31)/b27-4-
InChIKeyBYFHICXIWRVNQR-MEOYLPNLSA-N
XLogP4.76
TPSA103.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
The IUPAC name of 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea (CID 142425520) is 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea.
What is the SMILES notation for 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
The canonical SMILES for 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea is C/C=N\N(NC)c1ncc(NC(=O)Nc2cnc3ccc(OC)cc3c2C2CC2)cc1Cl.
What is the InChIKey of 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
The InChIKey is BYFHICXIWRVNQR-MEOYLPNLSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-4-27-30(24-2)21-17(23)9-14(11-26-21)28-22(31)29-19-12-25-18-8-7-15(32-3)10-16(18)20(19)13-5-6-13/h4,7-13,24H,5-6H2,1-3H3,(H2,28,29,31)/b27-4-.
What are the key properties of 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea?
1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea has a molecular weight of 453.93 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[[(Z)-ethylideneamino]-(methylamino)amino]-3-pyridinyl]-3-(4-cyclopropyl-6-methoxyquinolin-3-yl)urea is sourced from PubChem (CID 142425520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).