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

C22H22Cl2N8O — CID 167155774

IUPAC(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H22Cl2N8O/c23-16-11-27-12-17(24)19(16)21(25)33-14-2-3-18-15(8-14)20(31-30-18)13-9-28-22(29-10-13)32-6-1-4-26-5-7-32/h2-3,8-12,21,26H,1,4-7,25H2,(H,30,31)/t21-/m0/s1
InChIKeyHZZYMCWRSQNLSL-NRFANRHFSA-N
MW485.38 g/mol
LogP3.56
Rot. Bonds5

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

(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine (PubChem CID 167155774) has the molecular formula C22H22Cl2N8O and a molecular weight of 485.38 g/mol. Its IUPAC name is (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine.

Molecular Properties

Compound Name(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
PubChem CID167155774
Molecular FormulaC22H22Cl2N8O
Molecular Weight485.38 g/mol
Exact Mass484.13
IUPAC Name(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C22H22Cl2N8O/c23-16-11-27-12-17(24)19(16)21(25)33-14-2-3-18-15(8-14)20(31-30-18)13-9-28-22(29-10-13)32-6-1-4-26-5-7-32/h2-3,8-12,21,26H,1,4-7,25H2,(H,30,31)/t21-/m0/s1
InChIKeyHZZYMCWRSQNLSL-NRFANRHFSA-N
XLogP3.56
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine?
The IUPAC name of (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine (CID 167155774) is (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine.
What is the SMILES notation for (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine?
The canonical SMILES for (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine is N[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCCNCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine?
The InChIKey is HZZYMCWRSQNLSL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22Cl2N8O/c23-16-11-27-12-17(24)19(16)21(25)33-14-2-3-18-15(8-14)20(31-30-18)13-9-28-22(29-10-13)32-6-1-4-26-5-7-32/h2-3,8-12,21,26H,1,4-7,25H2,(H,30,31)/t21-/m0/s1.
What are the key properties of (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine?
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine has a molecular weight of 485.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine is sourced from PubChem (CID 167155774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).