4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide

C27H21F2N9O2 — CID 122520578

IUPAC4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1
InChIInChI=1S/C27H21F2N9O2/c1-13-8-15-23(29)20(10-16(28)24(15)34-13)40-26-22(27(39)38(2)3)25(32-12-33-26)35-21-11-18(36-37-21)14-4-5-17-19(9-14)31-7-6-30-17/h4-12,34H,1-3H3,(H2,32,33,35,36,37)
InChIKeyJTFHIWUYFPJUHR-UHFFFAOYSA-N
MW541.52 g/mol
LogP5.12
Rot. Bonds6

About 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (PubChem CID 122520578) has the molecular formula C27H21F2N9O2 and a molecular weight of 541.52 g/mol. Its IUPAC name is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
PubChem CID122520578
Molecular FormulaC27H21F2N9O2
Molecular Weight541.52 g/mol
Exact Mass541.18
IUPAC Name4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1
InChIInChI=1S/C27H21F2N9O2/c1-13-8-15-23(29)20(10-16(28)24(15)34-13)40-26-22(27(39)38(2)3)25(32-12-33-26)35-21-11-18(36-37-21)14-4-5-17-19(9-14)31-7-6-30-17/h4-12,34H,1-3H3,(H2,32,33,35,36,37)
InChIKeyJTFHIWUYFPJUHR-UHFFFAOYSA-N
XLogP5.12
TPSA137.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide (CID 122520578) is 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccc6nccnc6c5)[nH]n4)c3C(=O)N(C)C)cc(F)c2[nH]1.
What is the InChIKey of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is JTFHIWUYFPJUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N9O2/c1-13-8-15-23(29)20(10-16(28)24(15)34-13)40-26-22(27(39)38(2)3)25(32-12-33-26)35-21-11-18(36-37-21)14-4-5-17-19(9-14)31-7-6-30-17/h4-12,34H,1-3H3,(H2,32,33,35,36,37).
What are the key properties of 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide?
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 541.52 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N,N-dimethyl-6-[(5-quinoxalin-6-yl-1H-pyrazol-3-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).