[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol

C27H29ClN8OS — CID 154662909

IUPAC[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
SMILESCn1nccc1Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)c1Cl
InChIInChI=1S/C27H29ClN8OS/c1-35-21(7-11-32-35)34-25-23(28)20(6-10-30-25)38-22-15-31-26(19(16-37)33-22)36-12-8-27(9-13-36)14-17-4-2-3-5-18(17)24(27)29/h2-7,10-11,15,24,37H,8-9,12-14,16,29H2,1H3,(H,30,34)/t24-/m1/s1
InChIKeyJOLQMIPUFKUWHV-XMMPIXPASA-N
MW549.10 g/mol
LogP4.49
Rot. Bonds6

About [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol

[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol (PubChem CID 154662909) has the molecular formula C27H29ClN8OS and a molecular weight of 549.10 g/mol. Its IUPAC name is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol.

Molecular Properties

Compound Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
PubChem CID154662909
Molecular FormulaC27H29ClN8OS
Molecular Weight549.10 g/mol
Exact Mass548.19
IUPAC Name[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol
SMILESCn1nccc1Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)c1Cl
InChIInChI=1S/C27H29ClN8OS/c1-35-21(7-11-32-35)34-25-23(28)20(6-10-30-25)38-22-15-31-26(19(16-37)33-22)36-12-8-27(9-13-36)14-17-4-2-3-5-18(17)24(27)29/h2-7,10-11,15,24,37H,8-9,12-14,16,29H2,1H3,(H,30,34)/t24-/m1/s1
InChIKeyJOLQMIPUFKUWHV-XMMPIXPASA-N
XLogP4.49
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.10
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazine-2-carboxamide
CID 154662917
[6-(2-aminopyrimidin-4-yl)sulfanyl-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]methanol
CID 154662929
2-[1-[4-[5-[(5S)-5-aminospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523182
2-[1-[4-[5-[(7S)-7-aminospiro[5,7-dihydrocyclopenta[c]pyridine-6,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523238
6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carbonitrile
CID 154662889
1-[4-[[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1,2,4-triazin-6-yl]sulfanyl]-3-chloro-2-pyridinyl]piperidin-4-ol
CID 155187133
2-[1-[4-[5-[(4S)-4-aminospiro[4,6-dihydrocyclopenta[d][1,3]oxazole-5,4'-piperidine]-1'-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-yl]propan-2-ol
CID 162523297
1-[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazin-2-yl]-2,2,2-trifluoroethanol
CID 154662904
3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-(2,3-dichlorophenyl)sulfanylpyrazine-2-carboxamide
CID 154662934
[3-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]methanol
CID 162492945
[6-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-[(4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]methanol
CID 162492921
1-[4-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-(hydroxymethyl)pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]azetidin-3-ol
CID 138544751

Frequently Asked Questions

What is the IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol?
The IUPAC name of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol (CID 154662909) is [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol.
What is the SMILES notation for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol?
The canonical SMILES for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol is Cn1nccc1Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(CO)n2)c1Cl.
What is the InChIKey of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol?
The InChIKey is JOLQMIPUFKUWHV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29ClN8OS/c1-35-21(7-11-32-35)34-25-23(28)20(6-10-30-25)38-22-15-31-26(19(16-37)33-22)36-12-8-27(9-13-36)14-17-4-2-3-5-18(17)24(27)29/h2-7,10-11,15,24,37H,8-9,12-14,16,29H2,1H3,(H,30,34)/t24-/m1/s1.
What are the key properties of [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol?
[3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol has a molecular weight of 549.10 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-6-[[3-chloro-2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]sulfanyl]pyrazin-2-yl]methanol is sourced from PubChem (CID 154662909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).