N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C21H23N7O2 — CID 118062454

IUPACN-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1
InChIInChI=1S/C21H23N7O2/c1-3-22-21(29)11-4-5-14-13(6-11)18-19(26-14)23-10-24-20(18)27-16-7-12-9-25-28-15(12)8-17(16)30-2/h7-11H,3-6H2,1-2H3,(H,22,29)(H,25,28)(H2,23,24,26,27)
InChIKeyPJRILISDLXOIGU-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.83
Rot. Bonds5

About N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062454) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID118062454
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC NameN-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCCNC(=O)C1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1
InChIInChI=1S/C21H23N7O2/c1-3-22-21(29)11-4-5-14-13(6-11)18-19(26-14)23-10-24-20(18)27-16-7-12-9-25-28-15(12)8-17(16)30-2/h7-11H,3-6H2,1-2H3,(H,22,29)(H,25,28)(H2,23,24,26,27)
InChIKeyPJRILISDLXOIGU-UHFFFAOYSA-N
XLogP2.83
TPSA120.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062454) is N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CCNC(=O)C1CCc2[nH]c3ncnc(Nc4cc5cn[nH]c5cc4OC)c3c2C1.
What is the InChIKey of N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is PJRILISDLXOIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-3-22-21(29)11-4-5-14-13(6-11)18-19(26-14)23-10-24-20(18)27-16-7-12-9-25-28-15(12)8-17(16)30-2/h7-11H,3-6H2,1-2H3,(H,22,29)(H,25,28)(H2,23,24,26,27).
What are the key properties of N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(6-methoxy-1H-indazol-5-yl)amino]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).