LWH

C₂₁H₂₀N₆O — CID 135566382

About LWH

LWH (PubChem CID 135566382) has the molecular formula C₂₁H₂₀N₆O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-(1H-pyrazol-5-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

Molecular Properties

• Compound Name: LWH
• PubChem CID: 135566382
• Molecular Formula: C₂₁H₂₀N₆O
• Molecular Weight: 372.43 g/mol
• Exact Mass: 372.17
• IUPAC Name: 4-(1H-pyrazol-5-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
• SMILES: Oc1ccc(-c2ccn[nH]2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1
• InChI: InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1
• InChIKey: DZNFGQDAMCNMLC-AWEZNQCLSA-N
• XLogP: 3.17
• TPSA: 98.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of LWH?

The IUPAC name of LWH (CID 135566382) is 4-(1H-pyrazol-5-yl)-2-[4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol.

What is the SMILES notation for LWH?

The canonical SMILES for LWH is Oc1ccc(-c2ccn[nH]2)cc1-c1nc(N[C@H]2CCNC2)c2ccccc2n1.

What is the InChIKey of LWH?

The InChIKey is DZNFGQDAMCNMLC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N6O/c28-19-6-5-13(17-8-10-23-27-17)11-16(19)21-25-18-4-2-1-3-15(18)20(26-21)24-14-7-9-22-12-14/h1-6,8,10-11,14,22,28H,7,9,12H2,(H,23,27)(H,24,25,26)/t14-/m0/s1.

What are the key properties of LWH?

LWH has a molecular weight of 372.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for LWH is sourced from PubChem (CID 135566382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135566382 — identifiers, structure, computed properties (public domain)

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