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

C26H32FN9O2 — CID 126715420

IUPAC(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C26H32FN9O2/c1-5-38-25-21(15-35(4)33-25)31-26-29-14-19(27)22(32-26)18-13-28-23-17(18)7-6-8-20(23)30-24(37)16(2)36-11-9-34(3)10-12-36/h6-8,13-16,28H,5,9-12H2,1-4H3,(H,30,37)(H,29,31,32)/t16-/m1/s1
InChIKeyHYIDYFLOPVNQFJ-MRXNPFEDSA-N
MW521.60 g/mol
LogP3.21
Rot. Bonds8

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

(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 126715420) has the molecular formula C26H32FN9O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID126715420
Molecular FormulaC26H32FN9O2
Molecular Weight521.60 g/mol
Exact Mass521.27
IUPAC Name(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
InChIInChI=1S/C26H32FN9O2/c1-5-38-25-21(15-35(4)33-25)31-26-29-14-19(27)22(32-26)18-13-28-23-17(18)7-6-8-20(23)30-24(37)16(2)36-11-9-34(3)10-12-36/h6-8,13-16,28H,5,9-12H2,1-4H3,(H,30,37)(H,29,31,32)/t16-/m1/s1
InChIKeyHYIDYFLOPVNQFJ-MRXNPFEDSA-N
XLogP3.21
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

Golidocitinib
CID 126715380
N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-methylpyridine-3-carboxamide
CID 146025986
(2R)-N-(3-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)butanamide
CID 126715362
(2R)-N-(3-{5-Fluoro-2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide
CID 126715366
(2R)-N-(3-{2-[(3-ethoxy-1-methyl-1H-pyrazol-4-yl)amino]-5-methylpyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)butanamide
CID 126715367
(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-(3-{2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)propanamide
CID 126715387
(2R)-N-(3-{2-[(3-Methoxy-1-methyl-1H-pyrazol-4-yl)amino]-5-methylpyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide
CID 126715392
(2R)-N-(3-{5-chloro-2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide
CID 126715400
(2R)-N-(3-{2-[(1,3-dimethyl-1H-pyrazol-4-yl)amino]-5-fluoropyimidin-4-yl}-1H-indol-7-yl)-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
CID 126715454
(2R)-N-(3-{5-bromo-2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide
CID 126715460
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-ethoxypyrazol-1-yl]piperidin-1-yl]ethanone
CID 127050853
N-[(2,6-dimethyl-3-pyridinyl)methyl]-3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-amine
CID 155518921

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 126715420) is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1.
What is the InChIKey of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is HYIDYFLOPVNQFJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H32FN9O2/c1-5-38-25-21(15-35(4)33-25)31-26-29-14-19(27)22(32-26)18-13-28-23-17(18)7-6-8-20(23)30-24(37)16(2)36-11-9-34(3)10-12-36/h6-8,13-16,28H,5,9-12H2,1-4H3,(H,30,37)(H,29,31,32)/t16-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 521.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 126715420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).