4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal

C31H45N9O2S — CID 145096806

IUPAC4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal
SMILESC=CC=O.CC(C)n1cnc2c(Nc3cn[nH]c3)nc(N3CCCC3)nc21.CN.O=S1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H20N8.C12H16OS.C3H4O.CH5N/c1-10(2)23-9-16-12-13(19-11-7-17-18-8-11)20-15(21-14(12)23)22-5-3-4-6-22;13-14-8-6-12(7-9-14)10-11-4-2-1-3-5-11;1-2-3-4;1-2/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20,21);1-5,12H,6-10H2;2-3H,1H2;2H2,1H3
InChIKeyPYZZPNXFYPRTGW-UHFFFAOYSA-N
MW607.83 g/mol
LogP4.81
Rot. Bonds7

About 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal

4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal (PubChem CID 145096806) has the molecular formula C31H45N9O2S and a molecular weight of 607.83 g/mol. Its IUPAC name is 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal.

Molecular Properties

Compound Name4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal
PubChem CID145096806
Molecular FormulaC31H45N9O2S
Molecular Weight607.83 g/mol
Exact Mass607.34
IUPAC Name4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal
SMILESC=CC=O.CC(C)n1cnc2c(Nc3cn[nH]c3)nc(N3CCCC3)nc21.CN.O=S1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C15H20N8.C12H16OS.C3H4O.CH5N/c1-10(2)23-9-16-12-13(19-11-7-17-18-8-11)20-15(21-14(12)23)22-5-3-4-6-22;13-14-8-6-12(7-9-14)10-11-4-2-1-3-5-11;1-2-3-4;1-2/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20,21);1-5,12H,6-10H2;2-3H,1H2;2H2,1H3
InChIKeyPYZZPNXFYPRTGW-UHFFFAOYSA-N
XLogP4.81
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.83
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-(1-benzylpyrazol-4-yl)-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine
CID 145096847
tert-butyl N-[(3S)-1-[6-[(1-benzylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]piperidin-3-yl]carbamate
CID 121396086
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
2-methyl-4-[(9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-yl)amino]-1H-pyrazol-5-one
CID 135128806
N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
CID 10429330
N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
CID 167654262
N-[(3S)-1-[6-[[1-[(1R)-1-phenyl-2-propylpentyl]pyrazol-4-yl]amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 145096849
2-(4-aminopiperidin-1-yl)-N-[[2-[4-(dimethylamino)piperidin-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
CID 170164262
2-(3-fluoropyrrolidin-1-yl)-N-[5-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine;prop-2-enamide
CID 144847934
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-9-propan-2-ylpurin-6-amine
CID 117080943
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621

Frequently Asked Questions

What is the IUPAC name of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?
The IUPAC name of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal (CID 145096806) is 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal.
What is the SMILES notation for 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?
The canonical SMILES for 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal is C=CC=O.CC(C)n1cnc2c(Nc3cn[nH]c3)nc(N3CCCC3)nc21.CN.O=S1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?
The InChIKey is PYZZPNXFYPRTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8.C12H16OS.C3H4O.CH5N/c1-10(2)23-9-16-12-13(19-11-7-17-18-8-11)20-15(21-14(12)23)22-5-3-4-6-22;13-14-8-6-12(7-9-14)10-11-4-2-1-3-5-11;1-2-3-4;1-2/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20,21);1-5,12H,6-10H2;2-3H,1H2;2H2,1H3.
What are the key properties of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?
4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal has a molecular weight of 607.83 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal is sourced from PubChem (CID 145096806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).