N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide

C16H21N5O — CID 166552033

IUPACN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide
SMILESCCCC(=O)NCC#Cc1cn(C(C)C)c2ncnc(N)c12
InChIInChI=1S/C16H21N5O/c1-4-6-13(22)18-8-5-7-12-9-21(11(2)3)16-14(12)15(17)19-10-20-16/h9-11H,4,6,8H2,1-3H3,(H,18,22)(H2,17,19,20)
InChIKeyKHYQKVJGTASEMT-UHFFFAOYSA-N
MW299.38 g/mol
LogP1.86
Rot. Bonds4

About N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide (PubChem CID 166552033) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide
PubChem CID166552033
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide
SMILESCCCC(=O)NCC#Cc1cn(C(C)C)c2ncnc(N)c12
InChIInChI=1S/C16H21N5O/c1-4-6-13(22)18-8-5-7-12-9-21(11(2)3)16-14(12)15(17)19-10-20-16/h9-11H,4,6,8H2,1-3H3,(H,18,22)(H2,17,19,20)
InChIKeyKHYQKVJGTASEMT-UHFFFAOYSA-N
XLogP1.86
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide?
The IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide (CID 166552033) is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide.
What is the SMILES notation for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide?
The canonical SMILES for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide is CCCC(=O)NCC#Cc1cn(C(C)C)c2ncnc(N)c12.
What is the InChIKey of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide?
The InChIKey is KHYQKVJGTASEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-6-13(22)18-8-5-7-12-9-21(11(2)3)16-14(12)15(17)19-10-20-16/h9-11H,4,6,8H2,1-3H3,(H,18,22)(H2,17,19,20).
What are the key properties of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide?
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide has a molecular weight of 299.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]butanamide is sourced from PubChem (CID 166552033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).