isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone

C27H29N7O — CID 162748362

IUPACisoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5cc6ccccc6cn5)CC4)ncnc3c2)CC1
InChIInChI=1S/C27H29N7O/c1-32-10-12-33(13-11-32)22-15-23-26(29-17-22)25(31-18-30-23)19-6-8-34(9-7-19)27(35)24-14-20-4-2-3-5-21(20)16-28-24/h2-5,14-19H,6-13H2,1H3
InChIKeyLTMHDAQYFFDWQB-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.34
Rot. Bonds3

About isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone

isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 162748362) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID162748362
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Nameisoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5cc6ccccc6cn5)CC4)ncnc3c2)CC1
InChIInChI=1S/C27H29N7O/c1-32-10-12-33(13-11-32)22-15-23-26(29-17-22)25(31-18-30-23)19-6-8-34(9-7-19)27(35)24-14-20-4-2-3-5-21(20)16-28-24/h2-5,14-19H,6-13H2,1H3
InChIKeyLTMHDAQYFFDWQB-UHFFFAOYSA-N
XLogP3.34
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 162748462
(1-methylindazol-5-yl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748461
(5-ethylthiophen-2-yl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748537
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 162748547
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-[5-(2-methylpropyl)thiophen-2-yl]methanone
CID 162748542
(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one
CID 162748724
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-(2-methoxyethyl)piperazin-1-yl]pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748701
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380558
ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 3823001
isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95861198
[3-[6-methyl-4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 127249016
isoquinolin-3-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749283

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 162748362) is isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5cc6ccccc6cn5)CC4)ncnc3c2)CC1.
What is the InChIKey of isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is LTMHDAQYFFDWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c1-32-10-12-33(13-11-32)22-15-23-26(29-17-22)25(31-18-30-23)19-6-8-34(9-7-19)27(35)24-14-20-4-2-3-5-21(20)16-28-24/h2-5,14-19H,6-13H2,1H3.
What are the key properties of isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone?
isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 467.58 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162748362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).