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

C29H34FN9O4 — CID 155228609

IUPAC(2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCNC(=O)COc1cncc(Nc2ncc(F)c(-c3c[nH]c4c(NC(=O)[C@@H](COC)N5CCN(C)CC5)cccc34)n2)c1
InChIInChI=1S/C29H34FN9O4/c1-31-25(40)17-43-19-11-18(12-32-13-19)35-29-34-15-22(30)26(37-29)21-14-33-27-20(21)5-4-6-23(27)36-28(41)24(16-42-3)39-9-7-38(2)8-10-39/h4-6,11-15,24,33H,7-10,16-17H2,1-3H3,(H,31,40)(H,36,41)(H,34,35,37)/t24-/m1/s1
InChIKeyMLQRIEHXZMZTFP-XMMPIXPASA-N
MW591.65 g/mol
LogP2.23
Rot. Bonds11

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

(2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (PubChem CID 155228609) has the molecular formula C29H34FN9O4 and a molecular weight of 591.65 g/mol. Its IUPAC name is (2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-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-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
PubChem CID155228609
Molecular FormulaC29H34FN9O4
Molecular Weight591.65 g/mol
Exact Mass591.27
IUPAC Name(2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
SMILESCNC(=O)COc1cncc(Nc2ncc(F)c(-c3c[nH]c4c(NC(=O)[C@@H](COC)N5CCN(C)CC5)cccc34)n2)c1
InChIInChI=1S/C29H34FN9O4/c1-31-25(40)17-43-19-11-18(12-32-13-19)35-29-34-15-22(30)26(37-29)21-14-33-27-20(21)5-4-6-23(27)36-28(41)24(16-42-3)39-9-7-38(2)8-10-39/h4-6,11-15,24,33H,7-10,16-17H2,1-3H3,(H,31,40)(H,36,41)(H,34,35,37)/t24-/m1/s1
InChIKeyMLQRIEHXZMZTFP-XMMPIXPASA-N
XLogP2.23
TPSA149.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.65
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-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-[[5-[2-(methylamino)-2-oxoethoxy]-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-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide (CID 155228609) is (2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-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-[[5-[2-(methylamino)-2-oxoethoxy]-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-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is CNC(=O)COc1cncc(Nc2ncc(F)c(-c3c[nH]c4c(NC(=O)[C@@H](COC)N5CCN(C)CC5)cccc34)n2)c1.
What is the InChIKey of (2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is MLQRIEHXZMZTFP-XMMPIXPASA-N. The full InChI is InChI=1S/C29H34FN9O4/c1-31-25(40)17-43-19-11-18(12-32-13-19)35-29-34-15-22(30)26(37-29)21-14-33-27-20(21)5-4-6-23(27)36-28(41)24(16-42-3)39-9-7-38(2)8-10-39/h4-6,11-15,24,33H,7-10,16-17H2,1-3H3,(H,31,40)(H,36,41)(H,34,35,37)/t24-/m1/s1.
What are the key properties of (2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide?
(2R)-N-[3-[5-fluoro-2-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 591.65 g/mol, XLogP of 2.23, 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-[[5-[2-(methylamino)-2-oxoethoxy]-3-pyridinyl]amino]pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 155228609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).