4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C18H19N5O2 — CID 175181697

IUPAC4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1cc(Nc2nc(NCC3CC3)c3cc[nH]c3n2)c2c(c1)OCCO2
InChIInChI=1S/C18H19N5O2/c1-2-13(15-14(3-1)24-8-9-25-15)21-18-22-16-12(6-7-19-16)17(23-18)20-10-11-4-5-11/h1-3,6-7,11H,4-5,8-10H2,(H3,19,20,21,22,23)
InChIKeyGITSOBHKCPPNDP-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.29
Rot. Bonds5

About 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175181697) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID175181697
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESc1cc(Nc2nc(NCC3CC3)c3cc[nH]c3n2)c2c(c1)OCCO2
InChIInChI=1S/C18H19N5O2/c1-2-13(15-14(3-1)24-8-9-25-15)21-18-22-16-12(6-7-19-16)17(23-18)20-10-11-4-5-11/h1-3,6-7,11H,4-5,8-10H2,(H3,19,20,21,22,23)
InChIKeyGITSOBHKCPPNDP-UHFFFAOYSA-N
XLogP3.29
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175181697) is 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is c1cc(Nc2nc(NCC3CC3)c3cc[nH]c3n2)c2c(c1)OCCO2.
What is the InChIKey of 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is GITSOBHKCPPNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-2-13(15-14(3-1)24-8-9-25-15)21-18-22-16-12(6-7-19-16)17(23-18)20-10-11-4-5-11/h1-3,6-7,11H,4-5,8-10H2,(H3,19,20,21,22,23).
What are the key properties of 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 337.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175181697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).