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

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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).