4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

C21H27ClFN7O2 — CID 138483970

IUPAC4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESNC1=C(N(N)Cc2ccc(F)cc2CN2CCOCC2)CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C21H27ClFN7O2/c22-20-19(10-26-27-21(20)31)29-4-3-18(17(24)13-29)30(25)12-14-1-2-16(23)9-15(14)11-28-5-7-32-8-6-28/h1-2,9-10H,3-8,11-13,24-25H2,(H,27,31)
InChIKeyKXOSTOSUGHPWAN-UHFFFAOYSA-N
MW463.95 g/mol
LogP1.15
Rot. Bonds6

About 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one

4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (PubChem CID 138483970) has the molecular formula C21H27ClFN7O2 and a molecular weight of 463.95 g/mol. Its IUPAC name is 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
PubChem CID138483970
Molecular FormulaC21H27ClFN7O2
Molecular Weight463.95 g/mol
Exact Mass463.19
IUPAC Name4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
SMILESNC1=C(N(N)Cc2ccc(F)cc2CN2CCOCC2)CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C21H27ClFN7O2/c22-20-19(10-26-27-21(20)31)29-4-3-18(17(24)13-29)30(25)12-14-1-2-16(23)9-15(14)11-28-5-7-32-8-6-28/h1-2,9-10H,3-8,11-13,24-25H2,(H,27,31)
InChIKeyKXOSTOSUGHPWAN-UHFFFAOYSA-N
XLogP1.15
TPSA116.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-amino-4-[amino-[[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546868
4-[5-amino-4-[amino-[1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546781
4-[5-amino-4-[amino-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one;N-[(Z)-ethylideneamino]prop-1-en-2-amine;propane;prop-2-en-1-imine
CID 142546642
4-[5-amino-4-[amino-[1-[2-(difluoromethyl)phenyl]ethyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one
CID 142546851
5-chloro-4-[4-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483855
potassium;carbanide;5-chloro-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one;5-chloro-4-piperidin-1-yl-1H-pyridazin-6-one;5-cyclopropyl-4-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 164975779
5-chloro-4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 43037913
5-chloro-4-[1-[[2-(difluoromethyl)phenyl]methyl]-3-(morpholin-4-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1H-pyridazin-6-one
CID 138484080
5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 51103947
4-chloro-5-[1-[1-[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-2-iodophosphanylpyridazin-3-one
CID 142546808
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-pyridazin-6-one
CID 155698008
5-chloro-4-[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methyl]-3-oxopiperazin-1-yl]-1H-pyridazin-6-one
CID 138483815

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one (CID 138483970) is 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is NC1=C(N(N)Cc2ccc(F)cc2CN2CCOCC2)CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
The InChIKey is KXOSTOSUGHPWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN7O2/c22-20-19(10-26-27-21(20)31)29-4-3-18(17(24)13-29)30(25)12-14-1-2-16(23)9-15(14)11-28-5-7-32-8-6-28/h1-2,9-10H,3-8,11-13,24-25H2,(H,27,31).
What are the key properties of 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one?
4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one has a molecular weight of 463.95 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-[amino-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3,6-dihydro-2H-pyridin-1-yl]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 138483970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).