cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol

C29H43N7O3 — CID 169303989

About cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol

cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol (PubChem CID 169303989) has the molecular formula C29H43N7O3 and a molecular weight of 537.71 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
• PubChem CID: 169303989
• Molecular Formula: C29H43N7O3
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.34
• IUPAC Name: cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol
• SMILES: CCOCC1(COCC)CCC(n2cc(-c3cnc(N)c4nc(CC)c(N[C@@H]5CC[C@H](O)C5)nc34)cn2)CC1
• InChI: InChI=1S/C29H43N7O3/c1-4-24-28(33-20-7-8-22(37)13-20)35-25-23(15-31-27(30)26(25)34-24)19-14-32-36(16-19)21-9-11-29(12-10-21,17-38-5-2)18-39-6-3/h14-16,20-22,37H,4-13,17-18H2,1-3H3,(H2,30,31)(H,33,35)/t20-,22+/m1/s1
• InChIKey: UJLNAPIWEGKCEJ-IRLDBZIGSA-N
• XLogP: 4.53
• TPSA: 133.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?

The IUPAC name of cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol (CID 169303989) is cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?

The canonical SMILES for cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol is CCOCC1(COCC)CCC(n2cc(-c3cnc(N)c4nc(CC)c(N[C@@H]5CC[C@H](O)C5)nc34)cn2)CC1.

What is the InChIKey of cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?

The InChIKey is UJLNAPIWEGKCEJ-IRLDBZIGSA-N. The full InChI is InChI=1S/C29H43N7O3/c1-4-24-28(33-20-7-8-22(37)13-20)35-25-23(15-31-27(30)26(25)34-24)19-14-32-36(16-19)21-9-11-29(12-10-21,17-38-5-2)18-39-6-3/h14-16,20-22,37H,4-13,17-18H2,1-3H3,(H2,30,31)(H,33,35)/t20-,22+/m1/s1.

What are the key properties of cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol?

cis-(1S,3R)-3-[[5-amino-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol has a molecular weight of 537.71 g/mol, XLogP of 4.53, 11 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-8-[1-[4,4-bis(ethoxymethyl)cyclohexyl]pyrazol-4-yl]-3-ethylpyrido[3,4-b]pyrazin-2-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 169303989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).