N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C18H14ClN5O — CID 56849555

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cc[nH]c23)ccc1OCc1ccccn1
InChIInChI=1S/C18H14ClN5O/c19-14-9-12(24-18-17-15(6-8-21-17)22-11-23-18)4-5-16(14)25-10-13-3-1-2-7-20-13/h1-9,11,21H,10H2,(H,22,23,24)
InChIKeySJMHQTPAHZSCGB-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.33
Rot. Bonds5

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 56849555) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID56849555
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cc[nH]c23)ccc1OCc1ccccn1
InChIInChI=1S/C18H14ClN5O/c19-14-9-12(24-18-17-15(6-8-21-17)22-11-23-18)4-5-16(14)25-10-13-3-1-2-7-20-13/h1-9,11,21H,10H2,(H,22,23,24)
InChIKeySJMHQTPAHZSCGB-UHFFFAOYSA-N
XLogP4.33
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 56849555) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cc[nH]c23)ccc1OCc1ccccn1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is SJMHQTPAHZSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-14-9-12(24-18-17-15(6-8-21-17)22-11-23-18)4-5-16(14)25-10-13-3-1-2-7-20-13/h1-9,11,21H,10H2,(H,22,23,24).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 351.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 56849555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).