5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C34H41N11O3 — CID 161155686

IUPAC5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCCC4)nc23)C(=O)N1.O=Cc1cnn2c(NC3CC3)cc(NC3CCCC3)nc12
InChIInChI=1S/C19H22N6O2.C15H19N5O/c26-17-8-11(19(27)24-17)7-12-10-20-25-16(22-14-5-6-14)9-15(23-18(12)25)21-13-3-1-2-4-13;21-9-10-8-16-20-14(18-12-5-6-12)7-13(19-15(10)20)17-11-3-1-2-4-11/h7,9-10,13-14,22H,1-6,8H2,(H,21,23)(H,24,26,27);7-9,11-12,18H,1-6H2,(H,17,19)/b11-7+;
InChIKeyUPGLFRLUIJUOSZ-RVDQCCQOSA-N
MW651.78 g/mol
LogP4.56
Rot. Bonds10

About 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 161155686) has the molecular formula C34H41N11O3 and a molecular weight of 651.78 g/mol. Its IUPAC name is 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID161155686
Molecular FormulaC34H41N11O3
Molecular Weight651.78 g/mol
Exact Mass651.34
IUPAC Name5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCCC4)nc23)C(=O)N1.O=Cc1cnn2c(NC3CC3)cc(NC3CCCC3)nc12
InChIInChI=1S/C19H22N6O2.C15H19N5O/c26-17-8-11(19(27)24-17)7-12-10-20-25-16(22-14-5-6-14)9-15(23-18(12)25)21-13-3-1-2-4-13;21-9-10-8-16-20-14(18-12-5-6-12)7-13(19-15(10)20)17-11-3-1-2-4-11/h7,9-10,13-14,22H,1-6,8H2,(H,21,23)(H,24,26,27);7-9,11-12,18H,1-6H2,(H,17,19)/b11-7+;
InChIKeyUPGLFRLUIJUOSZ-RVDQCCQOSA-N
XLogP4.56
TPSA171.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 54.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196502
(3E)-3-[[7-(cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58196671
N-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxamide
CID 58313954
(3E)-3-[[7-(cyclopropylamino)-5-(piperidin-4-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314370
(3E)-3-[[7-(cyclopropylamino)-5-[(1-methylpiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314402
(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314793
3-[[7-(Cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67051425
3-[[7-(Cyclopropylamino)-5-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 67065718
(3E)-3-[[7-(cyclopropylamino)-5-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 144154177
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
CID 158118015
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate
CID 158227229
4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 158318815

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 161155686) is 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)cc(NC4CCCC4)nc23)C(=O)N1.O=Cc1cnn2c(NC3CC3)cc(NC3CCCC3)nc12.
What is the InChIKey of 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is UPGLFRLUIJUOSZ-RVDQCCQOSA-N. The full InChI is InChI=1S/C19H22N6O2.C15H19N5O/c26-17-8-11(19(27)24-17)7-12-10-20-25-16(22-14-5-6-14)9-15(23-18(12)25)21-13-3-1-2-4-13;21-9-10-8-16-20-14(18-12-5-6-12)7-13(19-15(10)20)17-11-3-1-2-4-11/h7,9-10,13-14,22H,1-6,8H2,(H,21,23)(H,24,26,27);7-9,11-12,18H,1-6H2,(H,17,19)/b11-7+;.
What are the key properties of 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 651.78 g/mol, XLogP of 4.56, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 161155686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).