4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C18H20ClN5O — CID 53438264

IUPAC4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESClc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C18H20ClN5O/c19-16-15-7-8-20-17(15)23-18(22-16)21-13-3-5-14(6-4-13)25-12-11-24-9-1-2-10-24/h3-8H,1-2,9-12H2,(H2,20,21,22,23)
InChIKeyVOHRPUFDGZZNJY-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.83
Rot. Bonds6

About 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 53438264) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID53438264
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESClc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2[nH]ccc12
InChIInChI=1S/C18H20ClN5O/c19-16-15-7-8-20-17(15)23-18(22-16)21-13-3-5-14(6-4-13)25-12-11-24-9-1-2-10-24/h3-8H,1-2,9-12H2,(H2,20,21,22,23)
InChIKeyVOHRPUFDGZZNJY-UHFFFAOYSA-N
XLogP3.83
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 53438264) is 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Clc1nc(Nc2ccc(OCCN3CCCC3)cc2)nc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VOHRPUFDGZZNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c19-16-15-7-8-20-17(15)23-18(22-16)21-13-3-5-14(6-4-13)25-12-11-24-9-1-2-10-24/h3-8H,1-2,9-12H2,(H2,20,21,22,23).
What are the key properties of 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 357.85 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 53438264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).