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

C25H24Cl2N8O2 — CID 174338970

IUPAC8-[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
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCC5(CCNC5=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2N8O2/c26-17-12-29-13-18(27)20(17)22(28)37-15-1-2-19-16(9-15)21(34-33-19)14-10-31-24(32-11-14)35-7-4-25(5-8-35)3-6-30-23(25)36/h1-2,9-13,22H,3-8,28H2,(H,30,36)(H,33,34)/t22-/m0/s1
InChIKeyZZVMVMHMSGEGNH-QFIPXVFZSA-N
MW539.43 g/mol
LogP3.86
Rot. Bonds5

About 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

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 (PubChem CID 174338970) has the molecular formula C25H24Cl2N8O2 and a molecular weight of 539.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID174338970
Molecular FormulaC25H24Cl2N8O2
Molecular Weight539.43 g/mol
Exact Mass538.14
IUPAC Name8-[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
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCC5(CCNC5=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C25H24Cl2N8O2/c26-17-12-29-13-18(27)20(17)22(28)37-15-1-2-19-16(9-15)21(34-33-19)14-10-31-24(32-11-14)35-7-4-25(5-8-35)3-6-30-23(25)36/h1-2,9-13,22H,3-8,28H2,(H,30,36)(H,33,34)/t22-/m0/s1
InChIKeyZZVMVMHMSGEGNH-QFIPXVFZSA-N
XLogP3.86
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 53.86
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)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
(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-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 167291047
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
[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 167290796
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CCC5(CCNC5=O)CC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 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?
The InChIKey is ZZVMVMHMSGEGNH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24Cl2N8O2/c26-17-12-29-13-18(27)20(17)22(28)37-15-1-2-19-16(9-15)21(34-33-19)14-10-31-24(32-11-14)35-7-4-25(5-8-35)3-6-30-23(25)36/h1-2,9-13,22H,3-8,28H2,(H,30,36)(H,33,34)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.43 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174338970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).