N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide

C21H30N10O2 — CID 134324434

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1
InChIInChI=1S/C21H30N10O2/c1-28-5-7-30(8-6-28)4-3-22-21(32)19-24-16-18(26-19)25-17(15-13-23-29(2)14-15)27-20(16)31-9-11-33-12-10-31/h13-14H,3-12H2,1-2H3,(H,22,32)(H,24,25,26,27)
InChIKeyNVSMSEBFZHWFIO-UHFFFAOYSA-N
MW454.54 g/mol
LogP-0.43
Rot. Bonds6

About N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide (PubChem CID 134324434) has the molecular formula C21H30N10O2 and a molecular weight of 454.54 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide
PubChem CID134324434
Molecular FormulaC21H30N10O2
Molecular Weight454.54 g/mol
Exact Mass454.26
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide
SMILESCN1CCN(CCNC(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1
InChIInChI=1S/C21H30N10O2/c1-28-5-7-30(8-6-28)4-3-22-21(32)19-24-16-18(26-19)25-17(15-13-23-29(2)14-15)27-20(16)31-9-11-33-12-10-31/h13-14H,3-12H2,1-2H3,(H,22,32)(H,24,25,26,27)
InChIKeyNVSMSEBFZHWFIO-UHFFFAOYSA-N
XLogP-0.43
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-ethyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(3-morpholin-4-ylpropyl)-7H-purine-8-carboxamide
CID 134324536
[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-phenylpiperazin-1-yl)methanone
CID 122589764
N-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetamide
CID 134324543
2-(1,3-dimethylpyrazol-4-yl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-morpholin-4-yl-7H-purine-8-carboxamide
CID 134324494
ethyl 5-(1-methylpyrazol-4-yl)-7-morpholin-4-yl-1H-imidazo[4,5-b]pyridine-2-carboxylate
CID 122597592
2-[4-[2-(1,3-dimethylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]-2-methylpropanamide
CID 122589738
[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
CID 122589776
(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone
CID 134324512
2-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-4-piperidin-1-ylpyrimidine-5-carboxamide
CID 42673835
[5-(1-methylpyrazol-4-yl)-7-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 134324520
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 50827958
[6-chloro-5-(1-methylpyrazol-4-yl)-7-morpholin-4-yl-1H-imidazo[4,5-b]pyridin-2-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 134324525

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide (CID 134324434) is N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide is CN1CCN(CCNC(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide?
The InChIKey is NVSMSEBFZHWFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N10O2/c1-28-5-7-30(8-6-28)4-3-22-21(32)19-24-16-18(26-19)25-17(15-13-23-29(2)14-15)27-20(16)31-9-11-33-12-10-31/h13-14H,3-12H2,1-2H3,(H,22,32)(H,24,25,26,27).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide has a molecular weight of 454.54 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carboxamide is sourced from PubChem (CID 134324434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).