N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

C26H28F2N8 — CID 123957811

IUPACN-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
SMILESFc1cnc(Nc2cc(C3N=C(N4CC5CNCC5C4)C4=C(C5CC5)C=NCC4N3)ccn2)c(F)c1
InChIInChI=1S/C26H28F2N8/c27-18-6-20(28)25(32-9-18)34-22-5-15(3-4-31-22)24-33-21-11-30-10-19(14-1-2-14)23(21)26(35-24)36-12-16-7-29-8-17(16)13-36/h3-6,9-10,14,16-17,21,24,29,33H,1-2,7-8,11-13H2,(H,31,32,34)
InChIKeyCUQOFAIFOVGNDF-UHFFFAOYSA-N
MW490.56 g/mol
LogP2.81
Rot. Bonds4

About N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine

N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (PubChem CID 123957811) has the molecular formula C26H28F2N8 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
PubChem CID123957811
Molecular FormulaC26H28F2N8
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC NameN-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine
SMILESFc1cnc(Nc2cc(C3N=C(N4CC5CNCC5C4)C4=C(C5CC5)C=NCC4N3)ccn2)c(F)c1
InChIInChI=1S/C26H28F2N8/c27-18-6-20(28)25(32-9-18)34-22-5-15(3-4-31-22)24-33-21-11-30-10-19(14-1-2-14)23(21)26(35-24)36-12-16-7-29-8-17(16)13-36/h3-6,9-10,14,16-17,21,24,29,33H,1-2,7-8,11-13H2,(H,31,32,34)
InChIKeyCUQOFAIFOVGNDF-UHFFFAOYSA-N
XLogP2.81
TPSA89.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine with MolForge

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Related Compounds

4-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]pyridin-2-amine
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5-[5-[(1R,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 76332878
5-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 56839764
4-[5-(7-Azabicyclo[2.2.1]heptan-2-yl)-2-fluoro-3-pyridinyl]pyridin-2-amine
CID 56839766
5-[(cyclopropylamino)methyl]-N-(4-fluoro-2-pyridinyl)pyridin-2-amine
CID 156287311
N-[5-[(cyclopropylamino)methyl]-2-pyridinyl]-2,6-difluoropyridin-3-amine
CID 156287312
2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methyl-4-N-[(2R)-3-methylbutan-2-yl]pyrimidine-2,4-diamine
CID 145973587
1-benzyl-N-[1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]pyrrolidin-3-amine
CID 75428603
(1R)-N,N-dimethyl-1-pyridin-3-yl-N'-[4-(trifluoromethyl)-2-pyridinyl]ethane-1,2-diamine
CID 97221902
N-methyl-N-propan-2-yl-5-[[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]methyl]pyridin-2-amine
CID 124623269
N-[1-(cyclopropylmethyl)piperidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 136512857
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?
The IUPAC name of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine (CID 123957811) is N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine.
What is the SMILES notation for N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?
The canonical SMILES for N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is Fc1cnc(Nc2cc(C3N=C(N4CC5CNCC5C4)C4=C(C5CC5)C=NCC4N3)ccn2)c(F)c1.
What is the InChIKey of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?
The InChIKey is CUQOFAIFOVGNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N8/c27-18-6-20(28)25(32-9-18)34-22-5-15(3-4-31-22)24-33-21-11-30-10-19(14-1-2-14)23(21)26(35-24)36-12-16-7-29-8-17(16)13-36/h3-6,9-10,14,16-17,21,24,29,33H,1-2,7-8,11-13H2,(H,31,32,34).
What are the key properties of N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine?
N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine has a molecular weight of 490.56 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-cyclopropyl-1,2,8,8a-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-2-pyridinyl]-3,5-difluoropyridin-2-amine is sourced from PubChem (CID 123957811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).