1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine

C50H52N18O4 — CID 135365116

IUPAC1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCC)nn3ccccc23)N(N2/C(=N/c3c(OC(C)C)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OC(C)C)nn3ccccc23)\C1=N\c1c(OCCC)nn2ccccc12
InChIInChI=1S/C50H52N18O4/c1-7-25-69-47-39(35-17-9-13-21-63(35)59-47)55-43-31(51)27-32(52)44(56-40-36-18-10-14-22-64(36)60-48(40)70-26-8-2)67(43)68-45(57-41-37-19-11-15-23-65(37)61-49(41)71-29(3)4)33(53)28-34(54)46(68)58-42-38-20-12-16-24-66(38)62-50(42)72-30(5)6/h9-24,27-30,51,53H,7-8,25-26,52,54H2,1-6H3/b51-31+,53-33+,55-43+,56-44+,57-45+,58-46+
InChIKeyUSVMJQRPPQCHJC-ACXANQJZSA-N
MW969.09 g/mol
LogP7.92
Rot. Bonds15

About 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine

1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine (PubChem CID 135365116) has the molecular formula C50H52N18O4 and a molecular weight of 969.09 g/mol. Its IUPAC name is 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine.

Molecular Properties

Compound Name1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine
PubChem CID135365116
Molecular FormulaC50H52N18O4
Molecular Weight969.09 g/mol
Exact Mass968.44
IUPAC Name1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine
SMILES[H]/N=C1\C=C(N)/C(=N\c2c(OCCC)nn3ccccc23)N(N2/C(=N/c3c(OC(C)C)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OC(C)C)nn3ccccc23)\C1=N\c1c(OCCC)nn2ccccc12
InChIInChI=1S/C50H52N18O4/c1-7-25-69-47-39(35-17-9-13-21-63(35)59-47)55-43-31(51)27-32(52)44(56-40-36-18-10-14-22-64(36)60-48(40)70-26-8-2)67(43)68-45(57-41-37-19-11-15-23-65(37)61-49(41)71-29(3)4)33(53)28-34(54)46(68)58-42-38-20-12-16-24-66(38)62-50(42)72-30(5)6/h9-24,27-30,51,53H,7-8,25-26,52,54H2,1-6H3/b51-31+,53-33+,55-43+,56-44+,57-45+,58-46+
InChIKeyUSVMJQRPPQCHJC-ACXANQJZSA-N
XLogP7.92
TPSA261.78 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.09
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine?
The IUPAC name of 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine (CID 135365116) is 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine.
What is the SMILES notation for 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine?
The canonical SMILES for 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine is [H]/N=C1\C=C(N)/C(=N\c2c(OCCC)nn3ccccc23)N(N2/C(=N/c3c(OC(C)C)nn4ccccc34)C(N)=CC(=N\[H])/C2=N\c2c(OC(C)C)nn3ccccc23)\C1=N\c1c(OCCC)nn2ccccc12.
What is the InChIKey of 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine?
The InChIKey is USVMJQRPPQCHJC-ACXANQJZSA-N. The full InChI is InChI=1S/C50H52N18O4/c1-7-25-69-47-39(35-17-9-13-21-63(35)59-47)55-43-31(51)27-32(52)44(56-40-36-18-10-14-22-64(36)60-48(40)70-26-8-2)67(43)68-45(57-41-37-19-11-15-23-65(37)61-49(41)71-29(3)4)33(53)28-34(54)46(68)58-42-38-20-12-16-24-66(38)62-50(42)72-30(5)6/h9-24,27-30,51,53H,7-8,25-26,52,54H2,1-6H3/b51-31+,53-33+,55-43+,56-44+,57-45+,58-46+.
What are the key properties of 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine?
1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine has a molecular weight of 969.09 g/mol, XLogP of 7.92, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-imino-2,6-bis[(2-propan-2-yloxypyrazolo[1,5-a]pyridin-3-yl)imino]-1-pyridinyl]-5-imino-2,6-bis[(2-propoxypyrazolo[1,5-a]pyridin-3-yl)imino]pyridin-3-amine is sourced from PubChem (CID 135365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).