2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one

C26H28FN9O2 — CID 170361298

About 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one

2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one (PubChem CID 170361298) has the molecular formula C26H28FN9O2 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one
• PubChem CID: 170361298
• Molecular Formula: C26H28FN9O2
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one
• SMILES: [H]/N=C(\c1cnn(C2COC2)c1)c1c(N)ncnc1N[C@@H](CC)c1nc2ccc(F)cc2c(=O)n1CC1CC1
• InChI: InChI=1S/C26H28FN9O2/c1-2-19(25-34-20-6-5-16(27)7-18(20)26(37)35(25)9-14-3-4-14)33-24-21(23(29)30-13-31-24)22(28)15-8-32-36(10-15)17-11-38-12-17/h5-8,10,13-14,17,19,28H,2-4,9,11-12H2,1H3,(H3,29,30,31,33)/b28-22+/t19-/m0/s1
• InChIKey: QRTAQSKVDUAOHP-WCLIKLPVSA-N
• XLogP: 3.06
• TPSA: 149.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one (CID 170361298) is 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one is [H]/N=C(\c1cnn(C2COC2)c1)c1c(N)ncnc1N[C@@H](CC)c1nc2ccc(F)cc2c(=O)n1CC1CC1.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one?

The InChIKey is QRTAQSKVDUAOHP-WCLIKLPVSA-N. The full InChI is InChI=1S/C26H28FN9O2/c1-2-19(25-34-20-6-5-16(27)7-18(20)26(37)35(25)9-14-3-4-14)33-24-21(23(29)30-13-31-24)22(28)15-8-32-36(10-15)17-11-38-12-17/h5-8,10,13-14,17,19,28H,2-4,9,11-12H2,1H3,(H3,29,30,31,33)/b28-22+/t19-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one has a molecular weight of 517.57 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one is sourced from PubChem (CID 170361298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).