1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea

C20H27N7O — CID 93140972

IUPAC1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCNc1nc([C@H](C)CC)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H27N7O/c1-4-14(3)17-25-18(22-11-12-23-20(28)21-5-2)16-13-24-27(19(16)26-17)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,21,23,28)(H,22,25,26)/t14-/m1/s1
InChIKeyCFPXPVKHKZSAHW-CQSZACIVSA-N
MW381.48 g/mol
LogP3.06
Rot. Bonds8

About 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea

1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea (PubChem CID 93140972) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea
PubChem CID93140972
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Name1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea
SMILESCCNC(=O)NCCNc1nc([C@H](C)CC)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H27N7O/c1-4-14(3)17-25-18(22-11-12-23-20(28)21-5-2)16-13-24-27(19(16)26-17)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,21,23,28)(H,22,25,26)/t14-/m1/s1
InChIKeyCFPXPVKHKZSAHW-CQSZACIVSA-N
XLogP3.06
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea with MolForge

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Related Compounds

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
CID 42673960
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 93140865
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 42674176
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140982
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
4-(benzylamino)-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidine-6-carboxamide
CID 177387456
N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42673714
N-[2-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 42677286

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea?
The IUPAC name of 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea (CID 93140972) is 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea.
What is the SMILES notation for 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea?
The canonical SMILES for 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea is CCNC(=O)NCCNc1nc([C@H](C)CC)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea?
The InChIKey is CFPXPVKHKZSAHW-CQSZACIVSA-N. The full InChI is InChI=1S/C20H27N7O/c1-4-14(3)17-25-18(22-11-12-23-20(28)21-5-2)16-13-24-27(19(16)26-17)15-9-7-6-8-10-15/h6-10,13-14H,4-5,11-12H2,1-3H3,(H2,21,23,28)(H,22,25,26)/t14-/m1/s1.
What are the key properties of 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea?
1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea has a molecular weight of 381.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea is sourced from PubChem (CID 93140972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).