5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine

C22H24F2N4O3 — CID 163377552

About 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine

5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine (PubChem CID 163377552) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine.

Molecular Properties

• Compound Name: 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine
• PubChem CID: 163377552
• Molecular Formula: C22H24F2N4O3
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.18
• IUPAC Name: 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine
• SMILES: CO[C@]1(c2cc(C(F)F)cc(-c3cc(C4CCOC4)n4cnc(N)cc34)n2)CCOC1
• InChI: InChI=1S/C22H24F2N4O3/c1-29-22(3-5-31-11-22)19-7-14(21(23)24)6-16(27-19)15-8-17(13-2-4-30-10-13)28-12-26-20(25)9-18(15)28/h6-9,12-13,21H,2-5,10-11,25H2,1H3/t13?,22-/m1/s1
• InChIKey: DCUMSSOYRGNKON-VOVKCACBSA-N
• XLogP: 3.68
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine?

The IUPAC name of 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine (CID 163377552) is 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine.

What is the SMILES notation for 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine?

The canonical SMILES for 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine is CO[C@]1(c2cc(C(F)F)cc(-c3cc(C4CCOC4)n4cnc(N)cc34)n2)CCOC1.

What is the InChIKey of 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine?

The InChIKey is DCUMSSOYRGNKON-VOVKCACBSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-29-22(3-5-31-11-22)19-7-14(21(23)24)6-16(27-19)15-8-17(13-2-4-30-10-13)28-12-26-20(25)9-18(15)28/h6-9,12-13,21H,2-5,10-11,25H2,1H3/t13?,22-/m1/s1.

What are the key properties of 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine?

5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine has a molecular weight of 430.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethyl)-6-[(3S)-3-methoxyoxolan-3-yl]-2-pyridinyl]-7-(oxolan-3-yl)pyrrolo[1,2-c]pyrimidin-3-amine is sourced from PubChem (CID 163377552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).