5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H23N5O — CID 11675166

IUPAC5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(N)c2c(CCCc3ccc(OCc4ccccc4)cc3)c[nH]c2n1
InChIInChI=1S/C22H23N5O/c23-20-19-17(13-25-21(19)27-22(24)26-20)8-4-7-15-9-11-18(12-10-15)28-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H5,23,24,25,26,27)
InChIKeyAYHBAWVKXMFVHV-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.88
Rot. Bonds7

About 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 11675166) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID11675166
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESNc1nc(N)c2c(CCCc3ccc(OCc4ccccc4)cc3)c[nH]c2n1
InChIInChI=1S/C22H23N5O/c23-20-19-17(13-25-21(19)27-22(24)26-20)8-4-7-15-9-11-18(12-10-15)28-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H5,23,24,25,26,27)
InChIKeyAYHBAWVKXMFVHV-UHFFFAOYSA-N
XLogP3.88
TPSA102.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 11675166) is 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Nc1nc(N)c2c(CCCc3ccc(OCc4ccccc4)cc3)c[nH]c2n1.
What is the InChIKey of 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is AYHBAWVKXMFVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c23-20-19-17(13-25-21(19)27-22(24)26-20)8-4-7-15-9-11-18(12-10-15)28-14-16-5-2-1-3-6-16/h1-3,5-6,9-13H,4,7-8,14H2,(H5,23,24,25,26,27).
What are the key properties of 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-phenylmethoxyphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 11675166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).