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

C29H35FN8O4 — CID 155228615

IUPAC(2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnc(CCO)c(OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H35FN8O4/c1-37-8-10-38(11-9-37)24(17-41-2)28(40)35-23-6-4-5-19-20(15-32-27(19)23)26-21(30)16-33-29(36-26)34-18-13-25(42-3)22(7-12-39)31-14-18/h4-6,13-16,24,32,39H,7-12,17H2,1-3H3,(H,35,40)(H,33,34,36)/t24-/m1/s1
InChIKeyXEBXJJVOQWHALJ-XMMPIXPASA-N
MW578.65 g/mol
LogP2.65
Rot. Bonds11

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

(2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 155228615) has the molecular formula C29H35FN8O4 and a molecular weight of 578.65 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID155228615
Molecular FormulaC29H35FN8O4
Molecular Weight578.65 g/mol
Exact Mass578.28
IUPAC Name(2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCOC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnc(CCO)c(OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C29H35FN8O4/c1-37-8-10-38(11-9-37)24(17-41-2)28(40)35-23-6-4-5-19-20(15-32-27(19)23)26-21(30)16-33-29(36-26)34-18-13-25(42-3)22(7-12-39)31-14-18/h4-6,13-16,24,32,39H,7-12,17H2,1-3H3,(H,35,40)(H,33,34,36)/t24-/m1/s1
InChIKeyXEBXJJVOQWHALJ-XMMPIXPASA-N
XLogP2.65
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.65
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 155228615) is (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is COC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cnc(CCO)c(OC)c4)ncc3F)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is XEBXJJVOQWHALJ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H35FN8O4/c1-37-8-10-38(11-9-37)24(17-41-2)28(40)35-23-6-4-5-19-20(15-32-27(19)23)26-21(30)16-33-29(36-26)34-18-13-25(42-3)22(7-12-39)31-14-18/h4-6,13-16,24,32,39H,7-12,17H2,1-3H3,(H,35,40)(H,33,34,36)/t24-/m1/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 578.65 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[5-fluoro-2-[[6-(2-hydroxyethyl)-5-methoxy-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155228615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).