N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide

C16H24N6O — CID 46837767

IUPACN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)C(C)C)C3)c12
InChIInChI=1S/C16H24N6O/c1-10(2)15(23)19-7-16(17)4-5-22(8-16)14-12-11(3)6-18-13(12)20-9-21-14/h6,9-10H,4-5,7-8,17H2,1-3H3,(H,19,23)(H,18,20,21)
InChIKeyXWOXIQHSCKISQW-UHFFFAOYSA-N
MW316.41 g/mol
LogP0.95
Rot. Bonds4

About N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide

N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 46837767) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
PubChem CID46837767
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC NameN-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)C(C)C)C3)c12
InChIInChI=1S/C16H24N6O/c1-10(2)15(23)19-7-16(17)4-5-22(8-16)14-12-11(3)6-18-13(12)20-9-21-14/h6,9-10H,4-5,7-8,17H2,1-3H3,(H,19,23)(H,18,20,21)
InChIKeyXWOXIQHSCKISQW-UHFFFAOYSA-N
XLogP0.95
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide (CID 46837767) is N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide is Cc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)C(C)C)C3)c12.
What is the InChIKey of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is XWOXIQHSCKISQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O/c1-10(2)15(23)19-7-16(17)4-5-22(8-16)14-12-11(3)6-18-13(12)20-9-21-14/h6,9-10H,4-5,7-8,17H2,1-3H3,(H,19,23)(H,18,20,21).
What are the key properties of N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide?
N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 316.41 g/mol, XLogP of 0.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 46837767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).