(2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide

C27H34FN9O2 — CID 126715363

IUPAC(2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIInChI=1S/C27H34FN9O2/c1-6-39-26-22(15-36(5)34-26)32-27-30-13-20(28)23(33-27)19-12-29-24-18(19)8-7-9-21(24)31-25(38)17(3)37-11-10-35(4)14-16(37)2/h7-9,12-13,15-17,29H,6,10-11,14H2,1-5H3,(H,31,38)(H,30,32,33)/t16-,17-/m0/s1
InChIKeyKUIUFOLGSATLQM-IRXDYDNUSA-N
MW535.63 g/mol
LogP3.60
Rot. Bonds8

About (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide

(2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 126715363) has the molecular formula C27H34FN9O2 and a molecular weight of 535.63 g/mol. Its IUPAC name is (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID126715363
Molecular FormulaC27H34FN9O2
Molecular Weight535.63 g/mol
Exact Mass535.28
IUPAC Name(2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIInChI=1S/C27H34FN9O2/c1-6-39-26-22(15-36(5)34-26)32-27-30-13-20(28)23(33-27)19-12-29-24-18(19)8-7-9-21(24)31-25(38)17(3)37-11-10-35(4)14-16(37)2/h7-9,12-13,15-17,29H,6,10-11,14H2,1-5H3,(H,31,38)(H,30,32,33)/t16-,17-/m0/s1
InChIKeyKUIUFOLGSATLQM-IRXDYDNUSA-N
XLogP3.60
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.63
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 126715363) is (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide is CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1.
What is the InChIKey of (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is KUIUFOLGSATLQM-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H34FN9O2/c1-6-39-26-22(15-36(5)34-26)32-27-30-13-20(28)23(33-27)19-12-29-24-18(19)8-7-9-21(24)31-25(38)17(3)37-11-10-35(4)14-16(37)2/h7-9,12-13,15-17,29H,6,10-11,14H2,1-5H3,(H,31,38)(H,30,32,33)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide?
(2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 535.63 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 126715363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).