1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

C18H24N6O2 — CID 135293276

About 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea

1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (PubChem CID 135293276) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• PubChem CID: 135293276
• Molecular Formula: C18H24N6O2
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.20
• IUPAC Name: 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
• SMILES: CCNc1n[nH]c2cc(NC(=O)N[C@H](COC)C3C=CC=CC3)ncc12
• InChI: InChI=1S/C18H24N6O2/c1-3-19-17-13-10-20-16(9-14(13)23-24-17)22-18(25)21-15(11-26-2)12-7-5-4-6-8-12/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H2,19,23,24)(H2,20,21,22,25)/t12?,15-/m1/s1
• InChIKey: LDJFCZHGZGFRSP-WPZCJLIBSA-N
• XLogP: 2.66
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The IUPAC name of 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea (CID 135293276) is 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea.

What is the SMILES notation for 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The canonical SMILES for 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is CCNc1n[nH]c2cc(NC(=O)N[C@H](COC)C3C=CC=CC3)ncc12.

What is the InChIKey of 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

The InChIKey is LDJFCZHGZGFRSP-WPZCJLIBSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-3-19-17-13-10-20-16(9-14(13)23-24-17)22-18(25)21-15(11-26-2)12-7-5-4-6-8-12/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H2,19,23,24)(H2,20,21,22,25)/t12?,15-/m1/s1.

What are the key properties of 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea?

1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea has a molecular weight of 356.43 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-cyclohexa-2,4-dien-1-yl-2-methoxyethyl]-3-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea is sourced from PubChem (CID 135293276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).