N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide

C21H18N10O2 — CID 90683682

IUPACN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4nnnn4n3)c2)c2cncnc21
InChIInChI=1S/C21H18N10O2/c1-12(2)30-10-17(16-9-23-11-24-21(16)30)20(33)13-5-15(8-22-7-13)25-19(32)6-14-3-4-18-26-28-29-31(18)27-14/h3-5,7-12H,6H2,1-2H3,(H,25,32)
InChIKeyBTNSNIUZPMFYFP-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.65
Rot. Bonds6

About N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide

N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide (PubChem CID 90683682) has the molecular formula C21H18N10O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide
PubChem CID90683682
Molecular FormulaC21H18N10O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC NameN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4nnnn4n3)c2)c2cncnc21
InChIInChI=1S/C21H18N10O2/c1-12(2)30-10-17(16-9-23-11-24-21(16)30)20(33)13-5-15(8-22-7-13)25-19(32)6-14-3-4-18-26-28-29-31(18)27-14/h3-5,7-12H,6H2,1-2H3,(H,25,32)
InChIKeyBTNSNIUZPMFYFP-UHFFFAOYSA-N
XLogP1.65
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide?
The IUPAC name of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide (CID 90683682) is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide.
What is the SMILES notation for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide?
The canonical SMILES for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc4nnnn4n3)c2)c2cncnc21.
What is the InChIKey of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide?
The InChIKey is BTNSNIUZPMFYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10O2/c1-12(2)30-10-17(16-9-23-11-24-21(16)30)20(33)13-5-15(8-22-7-13)25-19(32)6-14-3-4-18-26-28-29-31(18)27-14/h3-5,7-12H,6H2,1-2H3,(H,25,32).
What are the key properties of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide?
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide has a molecular weight of 442.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(tetrazolo[1,5-b]pyridazin-6-yl)acetamide is sourced from PubChem (CID 90683682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).