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

C26H29N7O2 — CID 178121777

IUPACcis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2ccc(C[C@H]3COCCN3C)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C26H29N7O2/c1-16-10-21(16)26(34)30-23-12-22-18(14-29-25(27-2)24(22)32-31-23)5-7-19-6-4-17(13-28-19)11-20-15-35-9-8-33(20)3/h4,6,12-14,16,20-21H,8-11,15H2,1-3H3,(H,27,29)(H,30,31,34)/t16-,20+,21+/m1/s1
InChIKeyUJESBUFWWCNDHI-CZAAIQMYSA-N
MW471.57 g/mol
LogP2.33
Rot. Bonds5

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

cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (PubChem CID 178121777) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-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-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
PubChem CID178121777
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Namecis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide
SMILESCNc1ncc(C#Cc2ccc(C[C@H]3COCCN3C)cn2)c2cc(NC(=O)[C@H]3C[C@H]3C)nnc12
InChIInChI=1S/C26H29N7O2/c1-16-10-21(16)26(34)30-23-12-22-18(14-29-25(27-2)24(22)32-31-23)5-7-19-6-4-17(13-28-19)11-20-15-35-9-8-33(20)3/h4,6,12-14,16,20-21H,8-11,15H2,1-3H3,(H,27,29)(H,30,31,34)/t16-,20+,21+/m1/s1
InChIKeyUJESBUFWWCNDHI-CZAAIQMYSA-N
XLogP2.33
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-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-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide (CID 178121777) is cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-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-[[(3S)-4-methylmorpholin-3-yl]methyl]-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-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is CNc1ncc(C#Cc2ccc(C[C@H]3COCCN3C)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-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is UJESBUFWWCNDHI-CZAAIQMYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-16-10-21(16)26(34)30-23-12-22-18(14-29-25(27-2)24(22)32-31-23)5-7-19-6-4-17(13-28-19)11-20-15-35-9-8-33(20)3/h4,6,12-14,16,20-21H,8-11,15H2,1-3H3,(H,27,29)(H,30,31,34)/t16-,20+,21+/m1/s1.
What are the key properties of cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-methyl-N-[8-(methylamino)-5-[2-[5-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 471.57 g/mol, XLogP of 2.33, 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-[[(3S)-4-methylmorpholin-3-yl]methyl]-2-pyridinyl]ethynyl]pyrido[3,4-c]pyridazin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 178121777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).