cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol

C26H38N8O3S — CID 169303965

IUPACcis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
SMILESCCc1nc2c(N)ncc(-c3cnn(C4CCN(S(=O)(=O)CC(C)C)CC4)c3)c2nc1N[C@@H]1CC[C@H](O)C1
InChIInChI=1S/C26H38N8O3S/c1-4-22-26(30-18-5-6-20(35)11-18)32-23-21(13-28-25(27)24(23)31-22)17-12-29-34(14-17)19-7-9-33(10-8-19)38(36,37)15-16(2)3/h12-14,16,18-20,35H,4-11,15H2,1-3H3,(H2,27,28)(H,30,32)/t18-,20+/m1/s1
InChIKeyGKTRZPOHHKSFFC-QUCCMNQESA-N
MW542.71 g/mol
LogP2.98
Rot. Bonds8

About cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol

cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol (PubChem CID 169303965) has the molecular formula C26H38N8O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
PubChem CID169303965
Molecular FormulaC26H38N8O3S
Molecular Weight542.71 g/mol
Exact Mass542.28
IUPAC Namecis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
SMILESCCc1nc2c(N)ncc(-c3cnn(C4CCN(S(=O)(=O)CC(C)C)CC4)c3)c2nc1N[C@@H]1CC[C@H](O)C1
InChIInChI=1S/C26H38N8O3S/c1-4-22-26(30-18-5-6-20(35)11-18)32-23-21(13-28-25(27)24(23)31-22)17-12-29-34(14-17)19-7-9-33(10-8-19)38(36,37)15-16(2)3/h12-14,16,18-20,35H,4-11,15H2,1-3H3,(H2,27,28)(H,30,32)/t18-,20+/m1/s1
InChIKeyGKTRZPOHHKSFFC-QUCCMNQESA-N
XLogP2.98
TPSA152.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.71
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol (CID 169303965) is cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol is CCc1nc2c(N)ncc(-c3cnn(C4CCN(S(=O)(=O)CC(C)C)CC4)c3)c2nc1N[C@@H]1CC[C@H](O)C1.
What is the InChIKey of cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?
The InChIKey is GKTRZPOHHKSFFC-QUCCMNQESA-N. The full InChI is InChI=1S/C26H38N8O3S/c1-4-22-26(30-18-5-6-20(35)11-18)32-23-21(13-28-25(27)24(23)31-22)17-12-29-34(14-17)19-7-9-33(10-8-19)38(36,37)15-16(2)3/h12-14,16,18-20,35H,4-11,15H2,1-3H3,(H2,27,28)(H,30,32)/t18-,20+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?
cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol has a molecular weight of 542.71 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-amino-3-ethyl-8-[1-[1-(2-methylpropylsulfonyl)piperidin-4-yl]pyrazol-4-yl]pyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 169303965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).