(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C24H29ClN7OPS — CID 142433946

IUPAC(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCP(C)(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
InChIInChI=1S/C24H29ClN7OPS/c1-34(2,33)16-5-3-4-14-15(16)12-24(20(14)26)7-10-32(11-8-24)18-13-30-23(22(28)31-18)35-17-6-9-29-21(27)19(17)25/h3-6,9,13,20H,7-8,10-12,26H2,1-2H3,(H2,27,29)(H2,28,31)/t20-/m1/s1
InChIKeyJLWFMQUTLKHSNF-HXUWFJFHSA-N
MW530.04 g/mol
LogP3.93
Rot. Bonds4

About (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 142433946) has the molecular formula C24H29ClN7OPS and a molecular weight of 530.04 g/mol. Its IUPAC name is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID142433946
Molecular FormulaC24H29ClN7OPS
Molecular Weight530.04 g/mol
Exact Mass529.16
IUPAC Name(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESCP(C)(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N
InChIInChI=1S/C24H29ClN7OPS/c1-34(2,33)16-5-3-4-14-15(16)12-24(20(14)26)7-10-32(11-8-24)18-13-30-23(22(28)31-18)35-17-6-9-29-21(27)19(17)25/h3-6,9,13,20H,7-8,10-12,26H2,1-2H3,(H2,27,29)(H2,28,31)/t20-/m1/s1
InChIKeyJLWFMQUTLKHSNF-HXUWFJFHSA-N
XLogP3.93
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 142433946) is (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is CP(C)(=O)c1cccc2c1CC1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)[C@@H]2N.
What is the InChIKey of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is JLWFMQUTLKHSNF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29ClN7OPS/c1-34(2,33)16-5-3-4-14-15(16)12-24(20(14)26)7-10-32(11-8-24)18-13-30-23(22(28)31-18)35-17-6-9-29-21(27)19(17)25/h3-6,9,13,20H,7-8,10-12,26H2,1-2H3,(H2,27,29)(H2,28,31)/t20-/m1/s1.
What are the key properties of (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 530.04 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]-4-dimethylphosphorylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 142433946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).