3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C34H41N13O2 — CID 121399975

IUPAC3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN(C)/C=C(\C=N\c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1)c1cnn2c(N)cc(C3CNCCC34OCCO4)nc12
InChIInChI=1S/C34H41N13O2/c1-45(2)21-23(26-19-40-46-29(35)15-28(43-32(26)46)27-20-38-12-7-34(27)48-13-14-49-34)17-39-30-16-31(42-24-5-10-37-11-6-24)47-33(44-30)25(18-41-47)22-3-8-36-9-4-22/h3-4,8-9,15-19,21,24,27,37-38,42H,5-7,10-14,20,35H2,1-2H3/b23-21+,39-17+
InChIKeyOPROVAIBNUTXHU-WWSTVECBSA-N
MW663.79 g/mol
LogP2.71
Rot. Bonds8

About 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine

3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 121399975) has the molecular formula C34H41N13O2 and a molecular weight of 663.79 g/mol. Its IUPAC name is 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID121399975
Molecular FormulaC34H41N13O2
Molecular Weight663.79 g/mol
Exact Mass663.35
IUPAC Name3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCN(C)/C=C(\C=N\c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1)c1cnn2c(N)cc(C3CNCCC34OCCO4)nc12
InChIInChI=1S/C34H41N13O2/c1-45(2)21-23(26-19-40-46-29(35)15-28(43-32(26)46)27-20-38-12-7-34(27)48-13-14-49-34)17-39-30-16-31(42-24-5-10-37-11-6-24)47-33(44-30)25(18-41-47)22-3-8-36-9-4-22/h3-4,8-9,15-19,21,24,27,37-38,42H,5-7,10-14,20,35H2,1-2H3/b23-21+,39-17+
InChIKeyOPROVAIBNUTXHU-WWSTVECBSA-N
XLogP2.71
TPSA169.44 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 121399975) is 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CN(C)/C=C(\C=N\c1cc(NC2CCNCC2)n2ncc(-c3ccncc3)c2n1)c1cnn2c(N)cc(C3CNCCC34OCCO4)nc12.
What is the InChIKey of 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OPROVAIBNUTXHU-WWSTVECBSA-N. The full InChI is InChI=1S/C34H41N13O2/c1-45(2)21-23(26-19-40-46-29(35)15-28(43-32(26)46)27-20-38-12-7-34(27)48-13-14-49-34)17-39-30-16-31(42-24-5-10-37-11-6-24)47-33(44-30)25(18-41-47)22-3-8-36-9-4-22/h3-4,8-9,15-19,21,24,27,37-38,42H,5-7,10-14,20,35H2,1-2H3/b23-21+,39-17+.
What are the key properties of 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 663.79 g/mol, XLogP of 2.71, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-(dimethylamino)-3-[7-(piperidin-4-ylamino)-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl]iminoprop-1-en-2-yl]-5-(1,4-dioxa-8-azaspiro[4.5]decan-6-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 121399975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).