N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

C28H25N7O2 — CID 137382182

IUPACN,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc2[nH]1
InChIInChI=1S/C28H25N7O2/c1-3-35(4-2)28(36)24-13-18-5-6-19(14-23(18)32-24)26-33-22-11-12-37-25(22)27(34-26)31-21-9-7-17(8-10-21)20-15-29-30-16-20/h5-16,32H,3-4H2,1-2H3,(H,29,30)(H,31,33,34)
InChIKeyXPVXLCMVNNKWEC-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.99
Rot. Bonds7

About N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137382182) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137382182
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC NameN,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc2[nH]1
InChIInChI=1S/C28H25N7O2/c1-3-35(4-2)28(36)24-13-18-5-6-19(14-23(18)32-24)26-33-22-11-12-37-25(22)27(34-26)31-21-9-7-17(8-10-21)20-15-29-30-16-20/h5-16,32H,3-4H2,1-2H3,(H,29,30)(H,31,33,34)
InChIKeyXPVXLCMVNNKWEC-UHFFFAOYSA-N
XLogP5.99
TPSA115.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137382182) is N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is CCN(CC)C(=O)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4occc4n3)cc2[nH]1.
What is the InChIKey of N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is XPVXLCMVNNKWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-3-35(4-2)28(36)24-13-18-5-6-19(14-23(18)32-24)26-33-22-11-12-37-25(22)27(34-26)31-21-9-7-17(8-10-21)20-15-29-30-16-20/h5-16,32H,3-4H2,1-2H3,(H,29,30)(H,31,33,34).
What are the key properties of N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137382182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).