cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide

C28H31N7O2 — CID 178122853

IUPACcis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2ccc([C@H]3C[C@@H]3[C@H]3CN(C)CCO3)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C28H31N7O2/c1-16-10-20(16)28(36)32-25-12-22-18(14-31-27(29-2)26(22)34-33-25)5-7-19-6-4-17(13-30-19)21-11-23(21)24-15-35(3)8-9-37-24/h4,6,12-14,16,20-21,23-24H,8-11,15H2,1-3H3,(H,29,31)(H,32,33,36)/t16-,20+,21-,23+,24-/m1/s1
InChIKeyAPISRRYWGUVSMR-ISVIRXHUSA-N
MW497.60 g/mol
LogP2.89
Rot. Bonds5

About cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 178122853) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
PubChem CID178122853
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Namecis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2ccc([C@H]3C[C@@H]3[C@H]3CN(C)CCO3)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C28H31N7O2/c1-16-10-20(16)28(36)32-25-12-22-18(14-31-27(29-2)26(22)34-33-25)5-7-19-6-4-17(13-30-19)21-11-23(21)24-15-35(3)8-9-37-24/h4,6,12-14,16,20-21,23-24H,8-11,15H2,1-3H3,(H,29,31)(H,32,33,36)/t16-,20+,21-,23+,24-/m1/s1
InChIKeyAPISRRYWGUVSMR-ISVIRXHUSA-N
XLogP2.89
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 178122853) is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is CNc1ncc(C#Cc2ccc([C@H]3C[C@@H]3[C@H]3CN(C)CCO3)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12.
What is the InChIKey of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is APISRRYWGUVSMR-ISVIRXHUSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-16-10-20(16)28(36)32-25-12-22-18(14-31-27(29-2)26(22)34-33-25)5-7-19-6-4-17(13-30-19)21-11-23(21)24-15-35(3)8-9-37-24/h4,6,12-14,16,20-21,23-24H,8-11,15H2,1-3H3,(H,29,31)(H,32,33,36)/t16-,20+,21-,23+,24-/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[(1S,2S)-2-[(2S)-4-methylmorpholin-2-yl]cyclopropyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178122853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).