4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine

C24H29F3N6O2 — CID 87561371

IUPAC4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine
SMILESFc1cc(Nc2nc(N3CCC(CNCC(F)F)CC3)c3occc3n2)ccc1N1CCOCC1
InChIInChI=1S/C24H29F3N6O2/c25-18-13-17(1-2-20(18)32-8-11-34-12-9-32)29-24-30-19-5-10-35-22(19)23(31-24)33-6-3-16(4-7-33)14-28-15-21(26)27/h1-2,5,10,13,16,21,28H,3-4,6-9,11-12,14-15H2,(H,29,30,31)
InChIKeyYJPDVBMSZPJRMY-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.01
Rot. Bonds8

About 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine

4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine (PubChem CID 87561371) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine
PubChem CID87561371
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine
SMILESFc1cc(Nc2nc(N3CCC(CNCC(F)F)CC3)c3occc3n2)ccc1N1CCOCC1
InChIInChI=1S/C24H29F3N6O2/c25-18-13-17(1-2-20(18)32-8-11-34-12-9-32)29-24-30-19-5-10-35-22(19)23(31-24)33-6-3-16(4-7-33)14-28-15-21(26)27/h1-2,5,10,13,16,21,28H,3-4,6-9,11-12,14-15H2,(H,29,30,31)
InChIKeyYJPDVBMSZPJRMY-UHFFFAOYSA-N
XLogP4.01
TPSA78.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine (CID 87561371) is 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine is Fc1cc(Nc2nc(N3CCC(CNCC(F)F)CC3)c3occc3n2)ccc1N1CCOCC1.
What is the InChIKey of 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine?
The InChIKey is YJPDVBMSZPJRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c25-18-13-17(1-2-20(18)32-8-11-34-12-9-32)29-24-30-19-5-10-35-22(19)23(31-24)33-6-3-16(4-7-33)14-28-15-21(26)27/h1-2,5,10,13,16,21,28H,3-4,6-9,11-12,14-15H2,(H,29,30,31).
What are the key properties of 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine?
4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine has a molecular weight of 490.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,2-difluoroethylamino)methyl]piperidin-1-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)furo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 87561371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).