4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine

C17H20FN5 — CID 44547871

IUPAC4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
SMILESFc1ccc(CNc2nccc(N3C[C@H]4CCN[C@H]4C3)n2)cc1
InChIInChI=1S/C17H20FN5/c18-14-3-1-12(2-4-14)9-21-17-20-8-6-16(22-17)23-10-13-5-7-19-15(13)11-23/h1-4,6,8,13,15,19H,5,7,9-11H2,(H,20,21,22)/t13-,15+/m1/s1
InChIKeyYTANLRPBUGMQNT-HIFRSBDPSA-N
MW313.38 g/mol
LogP2.03
Rot. Bonds4

About 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine

4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine (PubChem CID 44547871) has the molecular formula C17H20FN5 and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
PubChem CID44547871
Molecular FormulaC17H20FN5
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
SMILESFc1ccc(CNc2nccc(N3C[C@H]4CCN[C@H]4C3)n2)cc1
InChIInChI=1S/C17H20FN5/c18-14-3-1-12(2-4-14)9-21-17-20-8-6-16(22-17)23-10-13-5-7-19-15(13)11-23/h1-4,6,8,13,15,19H,5,7,9-11H2,(H,20,21,22)/t13-,15+/m1/s1
InChIKeyYTANLRPBUGMQNT-HIFRSBDPSA-N
XLogP2.03
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine (CID 44547871) is 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine is Fc1ccc(CNc2nccc(N3C[C@H]4CCN[C@H]4C3)n2)cc1.
What is the InChIKey of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
The InChIKey is YTANLRPBUGMQNT-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H20FN5/c18-14-3-1-12(2-4-14)9-21-17-20-8-6-16(22-17)23-10-13-5-7-19-15(13)11-23/h1-4,6,8,13,15,19H,5,7,9-11H2,(H,20,21,22)/t13-,15+/m1/s1.
What are the key properties of 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine?
4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine has a molecular weight of 313.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 44547871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).