8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

C27H24ClF2N9OS — CID 176759108

IUPAC8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1cc(F)c(-c2cc(Sc3cnn4c(N)ncnc34)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
InChIInChI=1S/C27H24ClF2N9OS/c1-40-20-9-16(29)15(8-17(20)30)18-10-21(41-22-12-36-39-25(22)34-14-35-26(39)31)19(11-33-18)38-7-3-6-27(32,13-38)23-4-2-5-24(28)37-23/h2,4-5,8-12,14H,3,6-7,13,32H2,1H3,(H2,31,34,35)/t27-/m1/s1
InChIKeyPGSGNVRGUXUIOH-HHHXNRCGSA-N
MW596.07 g/mol
LogP4.71
Rot. Bonds6

About 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine

8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 176759108) has the molecular formula C27H24ClF2N9OS and a molecular weight of 596.07 g/mol. Its IUPAC name is 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID176759108
Molecular FormulaC27H24ClF2N9OS
Molecular Weight596.07 g/mol
Exact Mass595.15
IUPAC Name8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1cc(F)c(-c2cc(Sc3cnn4c(N)ncnc34)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F
InChIInChI=1S/C27H24ClF2N9OS/c1-40-20-9-16(29)15(8-17(20)30)18-10-21(41-22-12-36-39-25(22)34-14-35-26(39)31)19(11-33-18)38-7-3-6-27(32,13-38)23-4-2-5-24(28)37-23/h2,4-5,8-12,14H,3,6-7,13,32H2,1H3,(H2,31,34,35)/t27-/m1/s1
InChIKeyPGSGNVRGUXUIOH-HHHXNRCGSA-N
XLogP4.71
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.07
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxyphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
CID 134145381
6-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-methylimidazo[1,2-b]pyridazin-8-amine
CID 134148636
US11420970, Example 207
CID 156073154
US11420970, Example 181
CID 156073161
US11420970, Example 187
CID 156073176
US11420970, Example 188
CID 156073179
US11420970, Example 228
CID 156073201
US11420970, Example 216
CID 156073282
US11420970, Example 233
CID 156073320
US11420970, Example 231
CID 156073321
US11420970, Example 242
CID 156073388
US11420970, Example 184
CID 156073430

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 176759108) is 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is COc1cc(F)c(-c2cc(Sc3cnn4c(N)ncnc34)c(N3CCC[C@](N)(c4cccc(Cl)n4)C3)cn2)cc1F.
What is the InChIKey of 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is PGSGNVRGUXUIOH-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24ClF2N9OS/c1-40-20-9-16(29)15(8-17(20)30)18-10-21(41-22-12-36-39-25(22)34-14-35-26(39)31)19(11-33-18)38-7-3-6-27(32,13-38)23-4-2-5-24(28)37-23/h2,4-5,8-12,14H,3,6-7,13,32H2,1H3,(H2,31,34,35)/t27-/m1/s1.
What are the key properties of 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine?
8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 596.07 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-[(3R)-3-amino-3-(6-chloro-2-pyridinyl)piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]sulfanyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 176759108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).