(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide

C26H33N9O2 — CID 126715387

IUPAC(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIInChI=1S/C26H33N9O2/c1-16-14-33(3)11-12-35(16)17(2)24(36)29-21-8-6-7-18-19(13-28-23(18)21)20-9-10-27-26(30-20)31-22-15-34(4)32-25(22)37-5/h6-10,13,15-17,28H,11-12,14H2,1-5H3,(H,29,36)(H,27,30,31)/t16-,17+/m0/s1
InChIKeyUAKGPERAUAMZPO-DLBZAZTESA-N
MW503.61 g/mol
LogP3.07
Rot. Bonds7

About (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide

(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide (PubChem CID 126715387) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
PubChem CID126715387
Molecular FormulaC26H33N9O2
Molecular Weight503.61 g/mol
Exact Mass503.28
IUPAC Name(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide
SMILESCOc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIInChI=1S/C26H33N9O2/c1-16-14-33(3)11-12-35(16)17(2)24(36)29-21-8-6-7-18-19(13-28-23(18)21)20-9-10-27-26(30-20)31-22-15-34(4)32-25(22)37-5/h6-10,13,15-17,28H,11-12,14H2,1-5H3,(H,29,36)(H,27,30,31)/t16-,17+/m0/s1
InChIKeyUAKGPERAUAMZPO-DLBZAZTESA-N
XLogP3.07
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The IUPAC name of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide (CID 126715387) is (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide.
What is the SMILES notation for (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The canonical SMILES for (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide is COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1.
What is the InChIKey of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
The InChIKey is UAKGPERAUAMZPO-DLBZAZTESA-N. The full InChI is InChI=1S/C26H33N9O2/c1-16-14-33(3)11-12-35(16)17(2)24(36)29-21-8-6-7-18-19(13-28-23(18)21)20-9-10-27-26(30-20)31-22-15-34(4)32-25(22)37-5/h6-10,13,15-17,28H,11-12,14H2,1-5H3,(H,29,36)(H,27,30,31)/t16-,17+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide?
(2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide has a molecular weight of 503.61 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2,4-dimethylpiperazin-1-yl]-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]propanamide is sourced from PubChem (CID 126715387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).