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

C28H36FN9O3 — CID 126715403

IUPAC(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(CCOC)CC4)cccc23)n1
InChIInChI=1S/C28H36FN9O3/c1-5-41-27-23(17-36(3)35-27)33-28-31-16-21(29)24(34-28)20-15-30-25-19(20)7-6-8-22(25)32-26(39)18(2)38-11-9-37(10-12-38)13-14-40-4/h6-8,15-18,30H,5,9-14H2,1-4H3,(H,32,39)(H,31,33,34)/t18-/m1/s1
InChIKeyCXEFNZOIYSPNNZ-GOSISDBHSA-N
MW565.65 g/mol
LogP3.23
Rot. Bonds11

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

(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide (PubChem CID 126715403) has the molecular formula C28H36FN9O3 and a molecular weight of 565.65 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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]propanamide
PubChem CID126715403
Molecular FormulaC28H36FN9O3
Molecular Weight565.65 g/mol
Exact Mass565.29
IUPAC Name(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
SMILESCCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(CCOC)CC4)cccc23)n1
InChIInChI=1S/C28H36FN9O3/c1-5-41-27-23(17-36(3)35-27)33-28-31-16-21(29)24(34-28)20-15-30-25-19(20)7-6-8-22(25)32-26(39)18(2)38-11-9-37(10-12-38)13-14-40-4/h6-8,15-18,30H,5,9-14H2,1-4H3,(H,32,39)(H,31,33,34)/t18-/m1/s1
InChIKeyCXEFNZOIYSPNNZ-GOSISDBHSA-N
XLogP3.23
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-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-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]propanamide (CID 126715403) is (2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-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-(2-methoxyethyl)piperazin-1-yl]propanamide is CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(CCOC)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-(2-methoxyethyl)piperazin-1-yl]propanamide?
The InChIKey is CXEFNZOIYSPNNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H36FN9O3/c1-5-41-27-23(17-36(3)35-27)33-28-31-16-21(29)24(34-28)20-15-30-25-19(20)7-6-8-22(25)32-26(39)18(2)38-11-9-37(10-12-38)13-14-40-4/h6-8,15-18,30H,5,9-14H2,1-4H3,(H,32,39)(H,31,33,34)/t18-/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-(2-methoxyethyl)piperazin-1-yl]propanamide?
(2R)-N-[3-[2-[(3-ethoxy-1-methylpyrazol-4-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide has a molecular weight of 565.65 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-(2-methoxyethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 126715403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).