1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea

C16H22N6O — CID 166552088

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea
SMILESCCCNC(=O)NCC#Cc1cn(C(C)C)c2ncnc(N)c12
InChIInChI=1S/C16H22N6O/c1-4-7-18-16(23)19-8-5-6-12-9-22(11(2)3)15-13(12)14(17)20-10-21-15/h9-11H,4,7-8H2,1-3H3,(H2,17,20,21)(H2,18,19,23)
InChIKeySEBNQRAUPOITRU-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.66
Rot. Bonds4

About 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea (PubChem CID 166552088) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea
PubChem CID166552088
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea
SMILESCCCNC(=O)NCC#Cc1cn(C(C)C)c2ncnc(N)c12
InChIInChI=1S/C16H22N6O/c1-4-7-18-16(23)19-8-5-6-12-9-22(11(2)3)15-13(12)14(17)20-10-21-15/h9-11H,4,7-8H2,1-3H3,(H2,17,20,21)(H2,18,19,23)
InChIKeySEBNQRAUPOITRU-UHFFFAOYSA-N
XLogP1.66
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea with MolForge

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Related Compounds

N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)formamide
CID 46837763
(R)-N-(1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)acetamide
CID 46837625
N-((3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)acetamide
CID 46837764
(3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methylcarbamic chloride
CID 46837765
(R)-N-ethyl-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 46837630
7-Cyclopentyl-5-ethynylpyrrolo[2,3-d]pyrimidin-4-amine
CID 49830755
[(3R)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]azanium
CID 72200211
7-(Ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 10847953
7-(Ethoxymethyl)-4-(ethylamino)pyrrolo[2,3-d]pyrimidine-5-carbothioamide
CID 10850300
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 46837767
5-iodo-7-isopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 58279576
7-Propan-2-yl-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22965287

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea (CID 166552088) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea is CCCNC(=O)NCC#Cc1cn(C(C)C)c2ncnc(N)c12.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea?
The InChIKey is SEBNQRAUPOITRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-4-7-18-16(23)19-8-5-6-12-9-22(11(2)3)15-13(12)14(17)20-10-21-15/h9-11H,4,7-8H2,1-3H3,(H2,17,20,21)(H2,18,19,23).
What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea has a molecular weight of 314.39 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-3-propylurea is sourced from PubChem (CID 166552088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).