N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

C26H29N9O3S — CID 56671934

IUPACN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1
InChIInChI=1S/C26H29N9O3S/c1-16-12-22(32-31-16)29-24-21-13-19(27-23(36)15-34-8-10-38-11-9-34)14-35(21)33-26(30-24)39-20-6-4-18(5-7-20)28-25(37)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H,27,36)(H,28,37)(H2,29,30,31,32,33)
InChIKeyDQRVOAFQMMLWCP-UHFFFAOYSA-N
MW547.65 g/mol
LogP3.27
Rot. Bonds9

About N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide

N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (PubChem CID 56671934) has the molecular formula C26H29N9O3S and a molecular weight of 547.65 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
PubChem CID56671934
Molecular FormulaC26H29N9O3S
Molecular Weight547.65 g/mol
Exact Mass547.21
IUPAC NameN-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide
SMILESCc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1
InChIInChI=1S/C26H29N9O3S/c1-16-12-22(32-31-16)29-24-21-13-19(27-23(36)15-34-8-10-38-11-9-34)14-35(21)33-26(30-24)39-20-6-4-18(5-7-20)28-25(37)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H,27,36)(H,28,37)(H2,29,30,31,32,33)
InChIKeyDQRVOAFQMMLWCP-UHFFFAOYSA-N
XLogP3.27
TPSA141.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide (CID 56671934) is N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
The InChIKey is DQRVOAFQMMLWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3S/c1-16-12-22(32-31-16)29-24-21-13-19(27-23(36)15-34-8-10-38-11-9-34)14-35(21)33-26(30-24)39-20-6-4-18(5-7-20)28-25(37)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H,27,36)(H,28,37)(H2,29,30,31,32,33).
What are the key properties of N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide?
N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide has a molecular weight of 547.65 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(2-morpholin-4-ylacetyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 56671934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).