N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

C45H37N11O3 — CID 69228792

IUPACN-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCOc1ccc(-c2cnn3ccc(NC(c4cccnc4)N(C(=O)c4ccc(-c5cnn6ccc(NCc7cccnc7)nc56)cc4)c4ccc(OC)cc4)nc23)cc1
InChIInChI=1S/C45H37N11O3/c1-58-36-15-11-32(12-16-36)39-29-50-55-24-20-41(53-44(39)55)52-42(34-6-4-22-47-27-34)56(35-13-17-37(59-2)18-14-35)45(57)33-9-7-31(8-10-33)38-28-49-54-23-19-40(51-43(38)54)48-26-30-5-3-21-46-25-30/h3-25,27-29,42H,26H2,1-2H3,(H,48,51)(H,52,53)
InChIKeyANRSIGNEXDGMJJ-UHFFFAOYSA-N
MW779.87 g/mol
LogP7.98
Rot. Bonds13

About N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (PubChem CID 69228792) has the molecular formula C45H37N11O3 and a molecular weight of 779.87 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
PubChem CID69228792
Molecular FormulaC45H37N11O3
Molecular Weight779.87 g/mol
Exact Mass779.31
IUPAC NameN-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
SMILESCOc1ccc(-c2cnn3ccc(NC(c4cccnc4)N(C(=O)c4ccc(-c5cnn6ccc(NCc7cccnc7)nc56)cc4)c4ccc(OC)cc4)nc23)cc1
InChIInChI=1S/C45H37N11O3/c1-58-36-15-11-32(12-16-36)39-29-50-55-24-20-41(53-44(39)55)52-42(34-6-4-22-47-27-34)56(35-13-17-37(59-2)18-14-35)45(57)33-9-7-31(8-10-33)38-28-49-54-23-19-40(51-43(38)54)48-26-30-5-3-21-46-25-30/h3-25,27-29,42H,26H2,1-2H3,(H,48,51)(H,52,53)
InChIKeyANRSIGNEXDGMJJ-UHFFFAOYSA-N
XLogP7.98
TPSA148.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.87
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The IUPAC name of N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide (CID 69228792) is N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The canonical SMILES for N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is COc1ccc(-c2cnn3ccc(NC(c4cccnc4)N(C(=O)c4ccc(-c5cnn6ccc(NCc7cccnc7)nc56)cc4)c4ccc(OC)cc4)nc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
The InChIKey is ANRSIGNEXDGMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N11O3/c1-58-36-15-11-32(12-16-36)39-29-50-55-24-20-41(53-44(39)55)52-42(34-6-4-22-47-27-34)56(35-13-17-37(59-2)18-14-35)45(57)33-9-7-31(8-10-33)38-28-49-54-23-19-40(51-43(38)54)48-26-30-5-3-21-46-25-30/h3-25,27-29,42H,26H2,1-2H3,(H,48,51)(H,52,53).
What are the key properties of N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide?
N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide has a molecular weight of 779.87 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-[[[3-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-pyridin-3-ylmethyl]-4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide is sourced from PubChem (CID 69228792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).