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

C29H34FN7O3 — CID 164987388

IUPAC(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cc(C)nc(CO)c2)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C29H34FN7O3/c1-18-13-19(14-20(16-38)32-18)33-29-31-15-24(30)27(35-29)23-8-7-22-21(23)5-4-6-25(22)34-28(39)26(17-40-3)37-11-9-36(2)10-12-37/h4-6,8,13-15,26,38H,7,9-12,16-17H2,1-3H3,(H,34,39)(H,31,32,33,35)/t26-/m1/s1
InChIKeyDSIYQUFLEFZBNU-AREMUKBSSA-N
MW547.64 g/mol
LogP2.74
Rot. Bonds9

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

(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 164987388) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID164987388
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Name(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cc(C)nc(CO)c2)ncc1F)N1CCN(C)CC1
InChIInChI=1S/C29H34FN7O3/c1-18-13-19(14-20(16-38)32-18)33-29-31-15-24(30)27(35-29)23-8-7-22-21(23)5-4-6-25(22)34-28(39)26(17-40-3)37-11-9-36(2)10-12-37/h4-6,8,13-15,26,38H,7,9-12,16-17H2,1-3H3,(H,34,39)(H,31,32,33,35)/t26-/m1/s1
InChIKeyDSIYQUFLEFZBNU-AREMUKBSSA-N
XLogP2.74
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 164987388) is (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COC[C@H](C(=O)Nc1cccc2c1CC=C2c1nc(Nc2cc(C)nc(CO)c2)ncc1F)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is DSIYQUFLEFZBNU-AREMUKBSSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-18-13-19(14-20(16-38)32-18)33-29-31-15-24(30)27(35-29)23-8-7-22-21(23)5-4-6-25(22)34-28(39)26(17-40-3)37-11-9-36(2)10-12-37/h4-6,8,13-15,26,38H,7,9-12,16-17H2,1-3H3,(H,34,39)(H,31,32,33,35)/t26-/m1/s1.
What are the key properties of (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 547.64 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-[5-fluoro-2-[[2-(hydroxymethyl)-6-methyl-4-pyridinyl]amino]pyrimidin-4-yl]-3H-inden-4-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 164987388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).