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

C26H31FN8O — CID 90147331

IUPAC2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCN(C(C)C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C26H31FN8O/c1-5-6-18-14-23(33-32-18)29-22-15-24(35-11-9-34(10-12-35)16(2)3)31-26(30-22)36-21-8-7-20-19(25(21)27)13-17(4)28-20/h5-8,13-16,28H,9-12H2,1-4H3,(H2,29,30,31,32,33)/b6-5+
InChIKeyBSNDNTLOUQZZBY-AATRIKPKSA-N
MW490.59 g/mol
LogP5.23
Rot. Bonds7

About 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 90147331) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID90147331
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(N3CCN(C(C)C)CC3)nc(Oc3ccc4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C26H31FN8O/c1-5-6-18-14-23(33-32-18)29-22-15-24(35-11-9-34(10-12-35)16(2)3)31-26(30-22)36-21-8-7-20-19(25(21)27)13-17(4)28-20/h5-8,13-16,28H,9-12H2,1-4H3,(H2,29,30,31,32,33)/b6-5+
InChIKeyBSNDNTLOUQZZBY-AATRIKPKSA-N
XLogP5.23
TPSA97.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine with MolForge

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Related Compounds

Acrizanib
CID 59394698
Torkinib
CID 135565635
6-Methoxy-3,8-Dimethyl-4-(Morpholin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]quinoline
CID 44243146
MLi-2
CID 78319901
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6S)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 56970264
N-[5-(1-methylcyclopropyl)-1H-pyrazol-3-yl]-5-[[(6R)-6-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]oxy]indole-1-carboxamide
CID 59394091
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
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
6-methoxy-3,8-dimethyl-N-(pyridin-4-ylmethyl)-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 57390415
[1-(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)piperidin-4-yl]methanamine
CID 57393964

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 90147331) is 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(N3CCN(C(C)C)CC3)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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is BSNDNTLOUQZZBY-AATRIKPKSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-5-6-18-14-23(33-32-18)29-22-15-24(35-11-9-34(10-12-35)16(2)3)31-26(30-22)36-21-8-7-20-19(25(21)27)13-17(4)28-20/h5-8,13-16,28H,9-12H2,1-4H3,(H2,29,30,31,32,33)/b6-5+.
What are the key properties of 2-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-propan-2-ylpiperazin-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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 490.59 g/mol, XLogP of 5.23, 7 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-(4-propan-2-ylpiperazin-1-yl)-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90147331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).