1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide

C20H18N6O2S — CID 122685163

IUPAC1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide
SMILESNC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccs3)n1)COCC2
InChIInChI=1S/C20H18N6O2S/c21-18(27)13-4-1-5-17-14(13)10-23-26(17)20-24-16-6-7-28-11-15(16)19(25-20)22-9-12-3-2-8-29-12/h1-5,8,10H,6-7,9,11H2,(H2,21,27)(H,22,24,25)
InChIKeyLCALIZVAFDTAFG-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.66
Rot. Bonds5

About 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide

1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide (PubChem CID 122685163) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide
PubChem CID122685163
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide
SMILESNC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccs3)n1)COCC2
InChIInChI=1S/C20H18N6O2S/c21-18(27)13-4-1-5-17-14(13)10-23-26(17)20-24-16-6-7-28-11-15(16)19(25-20)22-9-12-3-2-8-29-12/h1-5,8,10H,6-7,9,11H2,(H2,21,27)(H,22,24,25)
InChIKeyLCALIZVAFDTAFG-UHFFFAOYSA-N
XLogP2.66
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(thiophen-2-ylmethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 118239636
1-[4-(thiophen-2-ylmethylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685432
1-[6-methyl-4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685597
1-[6-methyl-4-(thiophen-2-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685300
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054
1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-6-fluoroindazole-4-carboxamide
CID 118240673
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240020
1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydroquinazolin-2-yl]indazole-4-carboxamide
CID 122685385
1-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxylic acid
CID 118239963
1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 122685405
1-[4-(benzylamino)-5-methoxy-6-methylpyrimidin-2-yl]indazole-4-carboxamide
CID 118141161
3-[4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685230

Frequently Asked Questions

What is the IUPAC name of 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide?
The IUPAC name of 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide (CID 122685163) is 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide.
What is the SMILES notation for 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide?
The canonical SMILES for 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide is NC(=O)c1cccc2c1cnn2-c1nc2c(c(NCc3cccs3)n1)COCC2.
What is the InChIKey of 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide?
The InChIKey is LCALIZVAFDTAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c21-18(27)13-4-1-5-17-14(13)10-23-26(17)20-24-16-6-7-28-11-15(16)19(25-20)22-9-12-3-2-8-29-12/h1-5,8,10H,6-7,9,11H2,(H2,21,27)(H,22,24,25).
What are the key properties of 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide?
1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thiophen-2-ylmethylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazole-4-carboxamide is sourced from PubChem (CID 122685163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).