[1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine

C21H32F2N10O — CID 122456401

About [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine

[1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 122456401) has the molecular formula C21H32F2N10O and a molecular weight of 478.55 g/mol. Its IUPAC name is [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
• PubChem CID: 122456401
• Molecular Formula: C21H32F2N10O
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.27
• IUPAC Name: [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine
• SMILES: CNc1cc(N2CCC(F)(F)C2)nc(N)n1.Nc1nc(NC2CC2)cc(N2CCC(CO)C2)n1
• InChI: InChI=1S/C12H19N5O.C9H13F2N5/c13-12-15-10(14-9-1-2-9)5-11(16-12)17-4-3-8(6-17)7-18;1-13-6-4-7(15-8(12)14-6)16-3-2-9(10,11)5-16/h5,8-9,18H,1-4,6-7H2,(H3,13,14,15,16);4H,2-3,5H2,1H3,(H3,12,13,14,15)
• InChIKey: XQIPDHQFOPGTKT-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 154.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?

The IUPAC name of [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine (CID 122456401) is [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine.

What is the SMILES notation for [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?

The canonical SMILES for [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine is CNc1cc(N2CCC(F)(F)C2)nc(N)n1.Nc1nc(NC2CC2)cc(N2CCC(CO)C2)n1.

What is the InChIKey of [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?

The InChIKey is XQIPDHQFOPGTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O.C9H13F2N5/c13-12-15-10(14-9-1-2-9)5-11(16-12)17-4-3-8(6-17)7-18;1-13-6-4-7(15-8(12)14-6)16-3-2-9(10,11)5-16/h5,8-9,18H,1-4,6-7H2,(H3,13,14,15,16);4H,2-3,5H2,1H3,(H3,12,13,14,15).

What are the key properties of [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine?

[1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 478.55 g/mol, XLogP of 1.40, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol;6-(3,3-difluoropyrrolidin-1-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 122456401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).