N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

C52H44N14O3 — CID 137387851

IUPACN,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCCNC(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc5nc(-c6ccc7cc(C(=O)N(CC)CC)[nH]c7c6)nc(Nc6ccc(-c7cn[nH]c7)cc6)c5o4)n3)ccc2[nH]1
InChIInChI=1S/C52H44N14O3/c1-4-53-51(67)43-23-34-19-32(12-15-39(34)60-43)48-54-18-17-46(64-48)62-40-16-11-30(36-27-57-58-28-36)20-38(40)45-24-42-47(69-45)50(59-37-13-9-29(10-14-37)35-25-55-56-26-35)65-49(63-42)33-8-7-31-21-44(61-41(31)22-33)52(68)66(5-2)6-3/h7-28,60-61H,4-6H2,1-3H3,(H,53,67)(H,55,56)(H,57,58)(H,54,62,64)(H,59,63,65)
InChIKeyQBVUZFQDUFNKFM-UHFFFAOYSA-N
MW913.02 g/mol
LogP10.48
Rot. Bonds14

About N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137387851) has the molecular formula C52H44N14O3 and a molecular weight of 913.02 g/mol. Its IUPAC name is N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-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-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID137387851
Molecular FormulaC52H44N14O3
Molecular Weight913.02 g/mol
Exact Mass912.37
IUPAC NameN,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCCNC(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc5nc(-c6ccc7cc(C(=O)N(CC)CC)[nH]c7c6)nc(Nc6ccc(-c7cn[nH]c7)cc6)c5o4)n3)ccc2[nH]1
InChIInChI=1S/C52H44N14O3/c1-4-53-51(67)43-23-34-19-32(12-15-39(34)60-43)48-54-18-17-46(64-48)62-40-16-11-30(36-27-57-58-28-36)20-38(40)45-24-42-47(69-45)50(59-37-13-9-29(10-14-37)35-25-55-56-26-35)65-49(63-42)33-8-7-31-21-44(61-41(31)22-33)52(68)66(5-2)6-3/h7-28,60-61H,4-6H2,1-3H3,(H,53,67)(H,55,56)(H,57,58)(H,54,62,64)(H,59,63,65)
InChIKeyQBVUZFQDUFNKFM-UHFFFAOYSA-N
XLogP10.48
TPSA227.11 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500913.02
LogP ≤ 510.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-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-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137387851) is N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-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-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-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-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is CCNC(=O)c1cc2cc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4-c4cc5nc(-c6ccc7cc(C(=O)N(CC)CC)[nH]c7c6)nc(Nc6ccc(-c7cn[nH]c7)cc6)c5o4)n3)ccc2[nH]1.
What is the InChIKey of N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is QBVUZFQDUFNKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N14O3/c1-4-53-51(67)43-23-34-19-32(12-15-39(34)60-43)48-54-18-17-46(64-48)62-40-16-11-30(36-27-57-58-28-36)20-38(40)45-24-42-47(69-45)50(59-37-13-9-29(10-14-37)35-25-55-56-26-35)65-49(63-42)33-8-7-31-21-44(61-41(31)22-33)52(68)66(5-2)6-3/h7-28,60-61H,4-6H2,1-3H3,(H,53,67)(H,55,56)(H,57,58)(H,54,62,64)(H,59,63,65).
What are the key properties of N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?
N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 913.02 g/mol, XLogP of 10.48, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-6-[6-[2-[[2-[2-(ethylcarbamoyl)-1H-indol-5-yl]pyrimidin-4-yl]amino]-5-(1H-pyrazol-4-yl)phenyl]-4-[4-(1H-pyrazol-4-yl)anilino]furo[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137387851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).