1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide

C27H30FN7O2 — CID 139408533

IUPAC1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C(C)C)CC3)c2)ncc1F
InChIInChI=1S/C27H30FN7O2/c1-17(2)33-9-11-34(12-10-33)19-6-4-5-18(13-19)31-27-30-15-23(28)26(32-27)35-16-22(25(29)36)21-14-20(37-3)7-8-24(21)35/h4-8,13-17H,9-12H2,1-3H3,(H2,29,36)(H,30,31,32)
InChIKeyQSJZQSPVQUKGHW-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.94
Rot. Bonds7

About 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide

1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (PubChem CID 139408533) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
PubChem CID139408533
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C(C)C)CC3)c2)ncc1F
InChIInChI=1S/C27H30FN7O2/c1-17(2)33-9-11-34(12-10-33)19-6-4-5-18(13-19)31-27-30-15-23(28)26(32-27)35-16-22(25(29)36)21-14-20(37-3)7-8-24(21)35/h4-8,13-17H,9-12H2,1-3H3,(H2,29,36)(H,30,31,32)
InChIKeyQSJZQSPVQUKGHW-UHFFFAOYSA-N
XLogP3.94
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The IUPAC name of 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide (CID 139408533) is 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is COc1ccc2c(c1)c(C(N)=O)cn2-c1nc(Nc2cccc(N3CCN(C(C)C)CC3)c2)ncc1F.
What is the InChIKey of 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
The InChIKey is QSJZQSPVQUKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-17(2)33-9-11-34(12-10-33)19-6-4-5-18(13-19)31-27-30-15-23(28)26(32-27)35-16-22(25(29)36)21-14-20(37-3)7-8-24(21)35/h4-8,13-17H,9-12H2,1-3H3,(H2,29,36)(H,30,31,32).
What are the key properties of 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide?
1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carboxamide is sourced from PubChem (CID 139408533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).