(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine

C21H20Cl2N8O — CID 167156024

IUPAC(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H20Cl2N8O/c22-15-10-26-11-16(23)18(15)20(24)32-13-1-2-17-14(7-13)19(30-29-17)12-8-27-21(28-9-12)31-5-3-25-4-6-31/h1-2,7-11,20,25H,3-6,24H2,(H,29,30)/t20-/m0/s1
InChIKeyMFADJCVDJUNGCE-FQEVSTJZSA-N
MW471.35 g/mol
LogP3.17
Rot. Bonds5

About (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine

(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine (PubChem CID 167156024) has the molecular formula C21H20Cl2N8O and a molecular weight of 471.35 g/mol. Its IUPAC name is (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine.

Molecular Properties

Compound Name(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
PubChem CID167156024
Molecular FormulaC21H20Cl2N8O
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H20Cl2N8O/c22-15-10-26-11-16(23)18(15)20(24)32-13-1-2-17-14(7-13)19(30-29-17)12-8-27-21(28-9-12)31-5-3-25-4-6-31/h1-2,7-11,20,25H,3-6,24H2,(H,29,30)/t20-/m0/s1
InChIKeyMFADJCVDJUNGCE-FQEVSTJZSA-N
XLogP3.17
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
8-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 174338970
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[2-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174338947
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167291083
6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 167291047
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole
CID 174223253
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174339032
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067

Frequently Asked Questions

What is the IUPAC name of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine?
The IUPAC name of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine (CID 167156024) is (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine.
What is the SMILES notation for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine?
The canonical SMILES for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine is N[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine?
The InChIKey is MFADJCVDJUNGCE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20Cl2N8O/c22-15-10-26-11-16(23)18(15)20(24)32-13-1-2-17-14(7-13)19(30-29-17)12-8-27-21(28-9-12)31-5-3-25-4-6-31/h1-2,7-11,20,25H,3-6,24H2,(H,29,30)/t20-/m0/s1.
What are the key properties of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine?
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine has a molecular weight of 471.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine is sourced from PubChem (CID 167156024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).