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

C24H27ClN8O2 — CID 11634645

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C24H27ClN8O2/c1-32-8-10-33(11-9-32)12-13-34-24-21-22(27-16-28-23(21)30-31-24)29-17-5-6-20(19(25)14-17)35-15-18-4-2-3-7-26-18/h2-7,14,16H,8-13,15H2,1H3,(H2,27,28,29,30,31)
InChIKeyBZUIGXZUUGQBLL-UHFFFAOYSA-N
MW494.99 g/mol
LogP3.35
Rot. Bonds9

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

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 11634645) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID11634645
Molecular FormulaC24H27ClN8O2
Molecular Weight494.99 g/mol
Exact Mass494.19
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C24H27ClN8O2/c1-32-8-10-33(11-9-32)12-13-34-24-21-22(27-16-28-23(21)30-31-24)29-17-5-6-20(19(25)14-17)35-15-18-4-2-3-7-26-18/h2-7,14,16H,8-13,15H2,1H3,(H2,27,28,29,30,31)
InChIKeyBZUIGXZUUGQBLL-UHFFFAOYSA-N
XLogP3.35
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.99
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 11634645) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is BZUIGXZUUGQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-32-8-10-33(11-9-32)12-13-34-24-21-22(27-16-28-23(21)30-31-24)29-17-5-6-20(19(25)14-17)35-15-18-4-2-3-7-26-18/h2-7,14,16H,8-13,15H2,1H3,(H2,27,28,29,30,31).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 494.99 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11634645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).