N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C25H28FN5O — CID 156837758

IUPACN-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc2c(c1)CC[C@H](N1C[C@H]3COC[C@@H]3C1)[C@H]2Nc1ncnc2[nH]c(C3CC3)cc12
InChIInChI=1S/C25H28FN5O/c26-18-4-5-19-15(7-18)3-6-22(31-9-16-11-32-12-17(16)10-31)23(19)30-25-20-8-21(14-1-2-14)29-24(20)27-13-28-25/h4-5,7-8,13-14,16-17,22-23H,1-3,6,9-12H2,(H2,27,28,29,30)/t16-,17-,22-,23-/m0/s1
InChIKeyLTFOBJNHTKMPKZ-DODAUVCRSA-N
MW433.53 g/mol
LogP4.02
Rot. Bonds4

About N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156837758) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156837758
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC NameN-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFc1ccc2c(c1)CC[C@H](N1C[C@H]3COC[C@@H]3C1)[C@H]2Nc1ncnc2[nH]c(C3CC3)cc12
InChIInChI=1S/C25H28FN5O/c26-18-4-5-19-15(7-18)3-6-22(31-9-16-11-32-12-17(16)10-31)23(19)30-25-20-8-21(14-1-2-14)29-24(20)27-13-28-25/h4-5,7-8,13-14,16-17,22-23H,1-3,6,9-12H2,(H2,27,28,29,30)/t16-,17-,22-,23-/m0/s1
InChIKeyLTFOBJNHTKMPKZ-DODAUVCRSA-N
XLogP4.02
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156837758) is N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Fc1ccc2c(c1)CC[C@H](N1C[C@H]3COC[C@@H]3C1)[C@H]2Nc1ncnc2[nH]c(C3CC3)cc12.
What is the InChIKey of N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LTFOBJNHTKMPKZ-DODAUVCRSA-N. The full InChI is InChI=1S/C25H28FN5O/c26-18-4-5-19-15(7-18)3-6-22(31-9-16-11-32-12-17(16)10-31)23(19)30-25-20-8-21(14-1-2-14)29-24(20)27-13-28-25/h4-5,7-8,13-14,16-17,22-23H,1-3,6,9-12H2,(H2,27,28,29,30)/t16-,17-,22-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 433.53 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(3aS,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-6-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156837758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).