(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

C26H28Cl2N8O — CID 174338947

IUPAC(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
SMILESCN1CCCC12CCN(c1ncc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn1)CC2
InChIInChI=1S/C26H28Cl2N8O/c1-35-8-2-5-26(35)6-9-36(10-7-26)25-31-12-16(13-32-25)23-18-11-17(3-4-21(18)33-34-23)37-24(29)22-19(27)14-30-15-20(22)28/h3-4,11-15,24H,2,5-10,29H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyMJIZJNRMWFSMTR-DEOSSOPVSA-N
MW539.47 g/mol
LogP4.82
Rot. Bonds5

About (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

(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 (PubChem CID 174338947) has the molecular formula C26H28Cl2N8O and a molecular weight of 539.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174338947
Molecular FormulaC26H28Cl2N8O
Molecular Weight539.47 g/mol
Exact Mass538.18
IUPAC Name(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
SMILESCN1CCCC12CCN(c1ncc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn1)CC2
InChIInChI=1S/C26H28Cl2N8O/c1-35-8-2-5-26(35)6-9-36(10-7-26)25-31-12-16(13-32-25)23-18-11-17(3-4-21(18)33-34-23)37-24(29)22-19(27)14-30-15-20(22)28/h3-4,11-15,24H,2,5-10,29H2,1H3,(H,33,34)/t24-/m0/s1
InChIKeyMJIZJNRMWFSMTR-DEOSSOPVSA-N
XLogP4.82
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCC12CCN(c1ncc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn1)CC2.
What is the InChIKey of (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?
The InChIKey is MJIZJNRMWFSMTR-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28Cl2N8O/c1-35-8-2-5-26(35)6-9-36(10-7-26)25-31-12-16(13-32-25)23-18-11-17(3-4-21(18)33-34-23)37-24(29)22-19(27)14-30-15-20(22)28/h3-4,11-15,24H,2,5-10,29H2,1H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 539.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 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-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy]methanamine is sourced from PubChem (CID 174338947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).