2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

C21H22FN7O — CID 90147136

IUPAC2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
SMILESC/C=C/c1cc(Nc2cc(N(C)C)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C21H22FN7O/c1-5-6-13-10-18(28-27-13)24-17-11-19(29(3)4)26-21(25-17)30-16-8-7-15-14(20(16)22)9-12(2)23-15/h5-11,23H,1-4H3,(H2,24,25,26,27,28)/b6-5+
InChIKeyNPBLVAZWCRNNSN-AATRIKPKSA-N
MW407.45 g/mol
LogP4.76
Rot. Bonds6

About 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine

2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (PubChem CID 90147136) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
PubChem CID90147136
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine
SMILESC/C=C/c1cc(Nc2cc(N(C)C)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C21H22FN7O/c1-5-6-13-10-18(28-27-13)24-17-11-19(29(3)4)26-21(25-17)30-16-8-7-15-14(20(16)22)9-12(2)23-15/h5-11,23H,1-4H3,(H2,24,25,26,27,28)/b6-5+
InChIKeyNPBLVAZWCRNNSN-AATRIKPKSA-N
XLogP4.76
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

Acrizanib
CID 59394698
Torkinib
CID 135565635
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(pyrrolidin-1-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646061
5-[(1E)-{[3-(dimethylamino)propoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646063
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394170
N-(5-tert-butyl-1H-pyrazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)indole-1-carboxamide
CID 59394180
5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)-N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]indole-1-carboxamide
CID 59394364
6-Methoxy-3,8-Dimethyl-4-(Piperazin-1-Yl)-1h-Pyrazolo[3,4-B]quinoline
CID 46239840
1-(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)piperidin-4-amine
CID 46239329
[1-(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)piperidin-4-yl]methanamine
CID 57393964
4-[fluoro(pyridin-4-yl)methyl]-6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinoline
CID 57403377
2-{(2E)-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)methylidene]hydrazinylidene}-2,3-dihydro-1H-benzimidazole
CID 9633907

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine (CID 90147136) is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is C/C=C/c1cc(Nc2cc(N(C)C)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
The InChIKey is NPBLVAZWCRNNSN-AATRIKPKSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-5-6-13-10-18(28-27-13)24-17-11-19(29(3)4)26-21(25-17)30-16-8-7-15-14(20(16)22)9-12(2)23-15/h5-11,23H,1-4H3,(H2,24,25,26,27,28)/b6-5+.
What are the key properties of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine?
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine has a molecular weight of 407.45 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-4-N,4-N-dimethyl-6-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90147136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).