(4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine

About (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine

(4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine (PubChem CID 163863803) has the molecular formula C26H30ClN7S and a molecular weight of 508.10 g/mol. Its IUPAC name is (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine.

Molecular Properties

Compound Name	(4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine
PubChem CID	163863803
Molecular Formula	C26H30ClN7S
Molecular Weight	508.10 g/mol
Exact Mass	507.20
IUPAC Name	(4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine
SMILES	CC(C)(C)c1cc2c(s1)CC1(CCN(c3cnc4c(n3)CN=C4c3cc(N)nc(Cl)c3)CC1)[C@@H]2N
InChI	InChI=1S/C26H30ClN7S/c1-25(2,3)18-10-15-17(35-18)11-26(24(15)29)4-6-34(7-5-26)21-13-31-23-16(32-21)12-30-22(23)14-8-19(27)33-20(28)9-14/h8-10,13,24H,4-7,11-12,29H2,1-3H3,(H2,28,33)/t24-/m1/s1
InChIKey	PEVXNDUBFRXEFZ-XMMPIXPASA-N
XLogP	4.66
TPSA	106.31 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.10
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine?

The IUPAC name of (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine (CID 163863803) is (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine.

What is the SMILES notation for (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine?

The canonical SMILES for (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine is CC(C)(C)c1cc2c(s1)CC1(CCN(c3cnc4c(n3)CN=C4c3cc(N)nc(Cl)c3)CC1)[C@@H]2N.

What is the InChIKey of (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine?

The InChIKey is PEVXNDUBFRXEFZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30ClN7S/c1-25(2,3)18-10-15-17(35-18)11-26(24(15)29)4-6-34(7-5-26)21-13-31-23-16(32-21)12-30-22(23)14-8-19(27)33-20(28)9-14/h8-10,13,24H,4-7,11-12,29H2,1-3H3,(H2,28,33)/t24-/m1/s1.

What are the key properties of (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine?

(4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine has a molecular weight of 508.10 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1'-[7-(2-amino-6-chloro-4-pyridinyl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-tert-butylspiro[4,6-dihydrocyclopenta[b]thiophene-5,4'-piperidine]-4-amine is sourced from PubChem (CID 163863803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).