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

C27H29FN6O2 — CID 139408455

IUPAC1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde
SMILESCOc1ccc2c(c1)c(C=O)cn2-c1nc(Nc2cccc(N3CCN(C(C)C)CC3)c2)ncc1F
InChIInChI=1S/C27H29FN6O2/c1-18(2)32-9-11-33(12-10-32)21-6-4-5-20(13-21)30-27-29-15-24(28)26(31-27)34-16-19(17-35)23-14-22(36-3)7-8-25(23)34/h4-8,13-18H,9-12H2,1-3H3,(H,29,30,31)
InChIKeyKTQKJWMJRAVTSN-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.65
Rot. Bonds7

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

1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde (PubChem CID 139408455) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde
PubChem CID139408455
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde
SMILESCOc1ccc2c(c1)c(C=O)cn2-c1nc(Nc2cccc(N3CCN(C(C)C)CC3)c2)ncc1F
InChIInChI=1S/C27H29FN6O2/c1-18(2)32-9-11-33(12-10-32)21-6-4-5-20(13-21)30-27-29-15-24(28)26(31-27)34-16-19(17-35)23-14-22(36-3)7-8-25(23)34/h4-8,13-18H,9-12H2,1-3H3,(H,29,30,31)
InChIKeyKTQKJWMJRAVTSN-UHFFFAOYSA-N
XLogP4.65
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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-carbaldehyde?
The IUPAC name of 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde (CID 139408455) is 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde.
What is the SMILES notation for 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde?
The canonical SMILES for 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde is COc1ccc2c(c1)c(C=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-carbaldehyde?
The InChIKey is KTQKJWMJRAVTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-18(2)32-9-11-33(12-10-32)21-6-4-5-20(13-21)30-27-29-15-24(28)26(31-27)34-16-19(17-35)23-14-22(36-3)7-8-25(23)34/h4-8,13-18H,9-12H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde?
1-[5-fluoro-2-[3-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxyindole-3-carbaldehyde has a molecular weight of 488.57 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 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-carbaldehyde is sourced from PubChem (CID 139408455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).