2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C32H41N9O3 — CID 175575355

IUPAC2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCN(C2(COc3nc4c(c(N5CCN(C(=O)O)C(CC#N)C5)n3)CCN(c3cccc5ccn(C)c35)C4)CC2)CC1
InChIInChI=1S/C32H41N9O3/c1-36-14-17-40(18-15-36)32(9-10-32)22-44-30-34-26-21-38(27-5-3-4-23-7-12-37(2)28(23)27)13-8-25(26)29(35-30)39-16-19-41(31(42)43)24(20-39)6-11-33/h3-5,7,12,24H,6,8-10,13-22H2,1-2H3,(H,42,43)
InChIKeyFDBICXYGYPGHRB-UHFFFAOYSA-N
MW599.74 g/mol
LogP2.77
Rot. Bonds7

About 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175575355) has the molecular formula C32H41N9O3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID175575355
Molecular FormulaC32H41N9O3
Molecular Weight599.74 g/mol
Exact Mass599.33
IUPAC Name2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCN(C2(COc3nc4c(c(N5CCN(C(=O)O)C(CC#N)C5)n3)CCN(c3cccc5ccn(C)c35)C4)CC2)CC1
InChIInChI=1S/C32H41N9O3/c1-36-14-17-40(18-15-36)32(9-10-32)22-44-30-34-26-21-38(27-5-3-4-23-7-12-37(2)28(23)27)13-8-25(26)29(35-30)39-16-19-41(31(42)43)24(20-39)6-11-33/h3-5,7,12,24H,6,8-10,13-22H2,1-2H3,(H,42,43)
InChIKeyFDBICXYGYPGHRB-UHFFFAOYSA-N
XLogP2.77
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.74
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164519903
2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575334
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164519902
benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519964
4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575313
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575352
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 164519891
(2S)-2-(cyanomethyl)-4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175098238
benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519732
(2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175104886
2-(cyanomethyl)-4-[2-[[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575379
(2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575376

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175575355) is 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCN(C2(COc3nc4c(c(N5CCN(C(=O)O)C(CC#N)C5)n3)CCN(c3cccc5ccn(C)c35)C4)CC2)CC1.
What is the InChIKey of 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is FDBICXYGYPGHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O3/c1-36-14-17-40(18-15-36)32(9-10-32)22-44-30-34-26-21-38(27-5-3-4-23-7-12-37(2)28(23)27)13-8-25(26)29(35-30)39-16-19-41(31(42)43)24(20-39)6-11-33/h3-5,7,12,24H,6,8-10,13-22H2,1-2H3,(H,42,43).
What are the key properties of 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 599.74 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-[7-(1-methylindol-7-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175575355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).