N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C23H22N6O3 — CID 90683875

IUPACN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3noc4c3CCCC4)c2)c2cncnc21
InChIInChI=1S/C23H22N6O3/c1-13(2)29-11-18(17-10-25-12-26-22(17)29)21(30)14-7-15(9-24-8-14)27-23(31)20-16-5-3-4-6-19(16)32-28-20/h7-13H,3-6H2,1-2H3,(H,27,31)
InChIKeyXBUGRGNXZBOEGL-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.76
Rot. Bonds5

About N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 90683875) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID90683875
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC NameN-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)c3noc4c3CCCC4)c2)c2cncnc21
InChIInChI=1S/C23H22N6O3/c1-13(2)29-11-18(17-10-25-12-26-22(17)29)21(30)14-7-15(9-24-8-14)27-23(31)20-16-5-3-4-6-19(16)32-28-20/h7-13H,3-6H2,1-2H3,(H,27,31)
InChIKeyXBUGRGNXZBOEGL-UHFFFAOYSA-N
XLogP3.76
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 90683875) is N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CC(C)n1cc(C(=O)c2cncc(NC(=O)c3noc4c3CCCC4)c2)c2cncnc21.
What is the InChIKey of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is XBUGRGNXZBOEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-13(2)29-11-18(17-10-25-12-26-22(17)29)21(30)14-7-15(9-24-8-14)27-23(31)20-16-5-3-4-6-19(16)32-28-20/h7-13H,3-6H2,1-2H3,(H,27,31).
What are the key properties of N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 90683875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).