N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H20N4 — CID 160618729

IUPACN-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C15H20N4/c1-19(12-7-10-3-2-4-11(10)8-12)15-13-5-6-16-14(13)17-9-18-15/h5-6,9-12H,2-4,7-8H2,1H3,(H,16,17,18)/t10-,11+,12?
InChIKeyCBZNWPISBYYMSX-FOSCPWQOSA-N
MW256.35 g/mol
LogP2.97
Rot. Bonds2

About N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160618729) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID160618729
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC NameN-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C15H20N4/c1-19(12-7-10-3-2-4-11(10)8-12)15-13-5-6-16-14(13)17-9-18-15/h5-6,9-12H,2-4,7-8H2,1H3,(H,16,17,18)/t10-,11+,12?
InChIKeyCBZNWPISBYYMSX-FOSCPWQOSA-N
XLogP2.97
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 159036457
1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 78137425
N-(9-bicyclo[3.3.1]nonanyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methylbicyclo[3.3.1]nonan-9-amine
CID 157185831
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis(methyl (4aS,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate);hydrochloride
CID 159148034
N-methyl-N-(4-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68679684
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfinate
CID 135190947
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-methyl-N-(2-methylcyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970961
2-hydroxy-2-methyl-1-[5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propan-1-one
CID 78136862
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 160618729) is N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CBZNWPISBYYMSX-FOSCPWQOSA-N. The full InChI is InChI=1S/C15H20N4/c1-19(12-7-10-3-2-4-11(10)8-12)15-13-5-6-16-14(13)17-9-18-15/h5-6,9-12H,2-4,7-8H2,1H3,(H,16,17,18)/t10-,11+,12?.
What are the key properties of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 256.35 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160618729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).