N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide

C28H37N9O2 — CID 140779907

IUPACN-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CC)CC4)cccc23)n1
InChIInChI=1S/C28H37N9O2/c1-6-36-11-13-37(14-12-36)19(4)26(38)31-22-10-8-9-20-21(16-29-25(20)22)24-18(3)15-30-28(33-24)32-23-17-35(5)34-27(23)39-7-2/h8-10,15-17,19,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33)
InChIKeyWXQSNMJYETXXOU-UHFFFAOYSA-N
MW531.67 g/mol
LogP3.77
Rot. Bonds9

About N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide

N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide (PubChem CID 140779907) has the molecular formula C28H37N9O2 and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide
PubChem CID140779907
Molecular FormulaC28H37N9O2
Molecular Weight531.67 g/mol
Exact Mass531.31
IUPAC NameN-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CC)CC4)cccc23)n1
InChIInChI=1S/C28H37N9O2/c1-6-36-11-13-37(14-12-36)19(4)26(38)31-22-10-8-9-20-21(16-29-25(20)22)24-18(3)15-30-28(33-24)32-23-17-35(5)34-27(23)39-7-2/h8-10,15-17,19,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33)
InChIKeyWXQSNMJYETXXOU-UHFFFAOYSA-N
XLogP3.77
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.67
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-(3-cyclopropylsulfonyl-2-fluoroanilino)-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 153289172
(2S)-3-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162489231
N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
CID 167088880
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
CID 167088819
N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-piperazin-1-ylbutanamide
CID 146497649
(2S)-2-bromo-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
CID 169079913
N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 170144820
(2R)-4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-oxolan-3-yl]pyrrolidine-2-carboxamide
CID 170545396
4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-[(3S)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 167088838
4,4-difluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(oxolan-3-yl)pyrrolidine-2-carboxamide
CID 170150678
1-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-3-(1-methylpiperidin-4-yl)urea
CID 162489249
(2R,4S)-4-fluoro-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-1-(1-methylpyrrolidin-3-yl)pyrrolidine-2-carboxamide
CID 170150670

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide (CID 140779907) is N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide is CCOc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CC)CC4)cccc23)n1.
What is the InChIKey of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
The InChIKey is WXQSNMJYETXXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2/c1-6-36-11-13-37(14-12-36)19(4)26(38)31-22-10-8-9-20-21(16-29-25(20)22)24-18(3)15-30-28(33-24)32-23-17-35(5)34-27(23)39-7-2/h8-10,15-17,19,29H,6-7,11-14H2,1-5H3,(H,31,38)(H,30,32,33).
What are the key properties of N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide?
N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide has a molecular weight of 531.67 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-ethylpiperazin-1-yl)propanamide is sourced from PubChem (CID 140779907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).