2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C25H28FN7O2 — CID 90147129

IUPAC2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCC(COC)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H28FN7O2/c1-4-5-17-11-22(32-31-17)28-21-12-23(33-9-8-16(13-33)14-34-3)30-25(29-21)35-20-7-6-19-18(24(20)26)10-15(2)27-19/h4-7,10-12,16,27H,8-9,13-14H2,1-3H3,(H2,28,29,30,31,32)/b5-4+
InChIKeyOUTMPQHJINMOKQ-SNAWJCMRSA-N
MW477.54 g/mol
LogP5.17
Rot. Bonds8

About 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 90147129) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID90147129
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC Name2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCC(COC)C3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C25H28FN7O2/c1-4-5-17-11-22(32-31-17)28-21-12-23(33-9-8-16(13-33)14-34-3)30-25(29-21)35-20-7-6-19-18(24(20)26)10-15(2)27-19/h4-7,10-12,16,27H,8-9,13-14H2,1-3H3,(H2,28,29,30,31,32)/b5-4+
InChIKeyOUTMPQHJINMOKQ-SNAWJCMRSA-N
XLogP5.17
TPSA103.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 46239428
CID 46239428
5-[(1E)-(ethoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 16066844
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-(propoxyimino)methyl]pyrimidin-4-amine
CID 23646053
5-[(1E)-(butoxyimino)methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646054
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(prop-2-en-1-yloxy)imino]methyl]pyrimidin-4-amine
CID 23646055
5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-{[2-(dimethylamino)ethoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646060
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
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-[(3-methoxypropoxy)imino]methyl]pyrimidin-4-amine
CID 23646065
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 90147129) is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCC(COC)C3)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]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is OUTMPQHJINMOKQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-4-5-17-11-22(32-31-17)28-21-12-23(33-9-8-16(13-33)14-34-3)30-25(29-21)35-20-7-6-19-18(24(20)26)10-15(2)27-19/h4-7,10-12,16,27H,8-9,13-14H2,1-3H3,(H2,28,29,30,31,32)/b5-4+.
What are the key properties of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 477.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).