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

C27H33N7O — CID 162748547

IUPAC[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc6c(c5)CNCC6)CC4)ncnc3c2)CC1
InChIInChI=1S/C27H33N7O/c1-32-10-12-33(13-11-32)23-15-24-26(29-17-23)25(31-18-30-24)20-5-8-34(9-6-20)27(35)21-3-2-19-4-7-28-16-22(19)14-21/h2-3,14-15,17-18,20,28H,4-13,16H2,1H3
InChIKeyQBFSQIVKJKNFNY-UHFFFAOYSA-N
MW471.61 g/mol
LogP2.44
Rot. Bonds3

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

[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone (PubChem CID 162748547) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.

Molecular Properties

Compound Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
PubChem CID162748547
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
SMILESCN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc6c(c5)CNCC6)CC4)ncnc3c2)CC1
InChIInChI=1S/C27H33N7O/c1-32-10-12-33(13-11-32)23-15-24-26(29-17-23)25(31-18-30-24)20-5-8-34(9-6-20)27(35)21-3-2-19-4-7-28-16-22(19)14-21/h2-3,14-15,17-18,20,28H,4-13,16H2,1H3
InChIKeyQBFSQIVKJKNFNY-UHFFFAOYSA-N
XLogP2.44
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1-methylindazol-5-yl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748461
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-quinolin-6-ylmethanone
CID 162748462
isoquinolin-3-yl-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748362
(5-ethylthiophen-2-yl)-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 162748537
(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
[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
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 107217446
7-(4-methylpiperazin-1-yl)-4-piperidin-4-ylquinazoline
CID 59551688
(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114678333
[4-(7-hydroxypyrido[3,2-d]pyrimidin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466471
1-(2,3-dihydro-1H-isoindole-5-carbonyl)piperidine-4-carboxylic acid
CID 115867074
6-(4-methylpiperazin-1-yl)-4-piperidin-4-ylquinazoline
CID 59551712

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The IUPAC name of [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) is [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone.
What is the SMILES notation for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The canonical SMILES for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc6c(c5)CNCC6)CC4)ncnc3c2)CC1.
What is the InChIKey of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
The InChIKey is QBFSQIVKJKNFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-32-10-12-33(13-11-32)23-15-24-26(29-17-23)25(31-18-30-24)20-5-8-34(9-6-20)27(35)21-3-2-19-4-7-28-16-22(19)14-21/h2-3,14-15,17-18,20,28H,4-13,16H2,1H3.
What are the key properties of [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone?
[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone has a molecular weight of 471.61 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone is sourced from PubChem (CID 162748547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).