N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C20H20ClN7O2 — CID 11597061

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCNCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C20H20ClN7O2/c1-22-8-9-29-20-17-18(24-12-25-19(17)27-28-20)26-13-5-6-16(15(21)10-13)30-11-14-4-2-3-7-23-14/h2-7,10,12,22H,8-9,11H2,1H3,(H2,24,25,26,27,28)
InChIKeyMPSMEEDGQBLMNI-UHFFFAOYSA-N
MW425.88 g/mol
LogP3.32
Rot. Bonds9

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11597061) has the molecular formula C20H20ClN7O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11597061
Molecular FormulaC20H20ClN7O2
Molecular Weight425.88 g/mol
Exact Mass425.14
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCNCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
InChIInChI=1S/C20H20ClN7O2/c1-22-8-9-29-20-17-18(24-12-25-19(17)27-28-20)26-13-5-6-16(15(21)10-13)30-11-14-4-2-3-7-23-14/h2-7,10,12,22H,8-9,11H2,1H3,(H2,24,25,26,27,28)
InChIKeyMPSMEEDGQBLMNI-UHFFFAOYSA-N
XLogP3.32
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11597061) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CNCCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is MPSMEEDGQBLMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN7O2/c1-22-8-9-29-20-17-18(24-12-25-19(17)27-28-20)26-13-5-6-16(15(21)10-13)30-11-14-4-2-3-7-23-14/h2-7,10,12,22H,8-9,11H2,1H3,(H2,24,25,26,27,28).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 425.88 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11597061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).