(2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

C26H29FN8O — CID 155532106

IUPAC(2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccnc2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C26H29FN8O/c1-16-14-30-26(32-21-8-5-9-28-24(21)27)33-22(16)19-15-29-23-18(19)6-4-7-20(23)31-25(36)17(2)35-12-10-34(3)11-13-35/h4-9,14-15,17,29H,10-13H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
InChIKeyYTXXSESRXPGXSC-QGZVFWFLSA-N
MW488.57 g/mol
LogP3.79
Rot. Bonds6

About (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

(2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 155532106) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID155532106
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name(2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide
SMILESCc1cnc(Nc2cccnc2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12
InChIInChI=1S/C26H29FN8O/c1-16-14-30-26(32-21-8-5-9-28-24(21)27)33-22(16)19-15-29-23-18(19)6-4-7-20(23)31-25(36)17(2)35-12-10-34(3)11-13-35/h4-9,14-15,17,29H,10-13H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1
InChIKeyYTXXSESRXPGXSC-QGZVFWFLSA-N
XLogP3.79
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide (CID 155532106) is (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is Cc1cnc(Nc2cccnc2F)nc1-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)CC3)cccc12.
What is the InChIKey of (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is YTXXSESRXPGXSC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H29FN8O/c1-16-14-30-26(32-21-8-5-9-28-24(21)27)33-22(16)19-15-29-23-18(19)6-4-7-20(23)31-25(36)17(2)35-12-10-34(3)11-13-35/h4-9,14-15,17,29H,10-13H2,1-3H3,(H,31,36)(H,30,32,33)/t17-/m1/s1.
What are the key properties of (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 488.57 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[(2-fluoro-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155532106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).