N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

C28H33FN8O3 — CID 164817651

IUPACN-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cc(C)nc(CO)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C28H33FN8O3/c1-17-11-18(12-19(15-38)32-17)33-28-31-14-22(29)25(35-28)21-13-30-26-20(21)5-4-6-23(26)34-27(39)24(16-40-3)37-9-7-36(2)8-10-37/h4-6,11-14,24,30,38H,7-10,15-16H2,1-3H3,(H,34,39)(H,31,32,33,35)
InChIKeyHCHNLGGBMRFUJY-UHFFFAOYSA-N
MW548.62 g/mol
LogP2.90
Rot. Bonds9

About N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide

N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 164817651) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID164817651
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC NameN-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOCC(C(=O)Nc1cccc2c(-c3nc(Nc4cc(C)nc(CO)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C28H33FN8O3/c1-17-11-18(12-19(15-38)32-17)33-28-31-14-22(29)25(35-28)21-13-30-26-20(21)5-4-6-23(26)34-27(39)24(16-40-3)37-9-7-36(2)8-10-37/h4-6,11-14,24,30,38H,7-10,15-16H2,1-3H3,(H,34,39)(H,31,32,33,35)
InChIKeyHCHNLGGBMRFUJY-UHFFFAOYSA-N
XLogP2.90
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 164817651) is N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COCC(C(=O)Nc1cccc2c(-c3nc(Nc4cc(C)nc(CO)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is HCHNLGGBMRFUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-17-11-18(12-19(15-38)32-17)33-28-31-14-22(29)25(35-28)21-13-30-26-20(21)5-4-6-23(26)34-27(39)24(16-40-3)37-9-7-36(2)8-10-37/h4-6,11-14,24,30,38H,7-10,15-16H2,1-3H3,(H,34,39)(H,31,32,33,35).
What are the key properties of N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 548.62 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 164817651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).