(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide

C27H34FN9O3 — CID 126715418

IUPAC(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
SMILESCOCCN1CCN([C@H](C)C(=O)Nc2cccc3c(-c4nc(Nc5cn(C)nc5OC)ncc4F)c[nH]c23)CC1
InChIInChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
InChIKeyZPMFUXKSMSXPGS-QGZVFWFLSA-N
MW551.63 g/mol
LogP2.84
Rot. Bonds10

About (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide

(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide (PubChem CID 126715418) has the molecular formula C27H34FN9O3 and a molecular weight of 551.63 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
PubChem CID126715418
Molecular FormulaC27H34FN9O3
Molecular Weight551.63 g/mol
Exact Mass551.28
IUPAC Name(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
SMILESCOCCN1CCN([C@H](C)C(=O)Nc2cccc3c(-c4nc(Nc5cn(C)nc5OC)ncc4F)c[nH]c23)CC1
InChIInChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
InChIKeyZPMFUXKSMSXPGS-QGZVFWFLSA-N
XLogP2.84
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide (CID 126715418) is (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide is COCCN1CCN([C@H](C)C(=O)Nc2cccc3c(-c4nc(Nc5cn(C)nc5OC)ncc4F)c[nH]c23)CC1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
The InChIKey is ZPMFUXKSMSXPGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
(2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide has a molecular weight of 551.63 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 126715418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).