N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H19Cl2N7 — CID 135191156

IUPACN-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(c3cc(Cl)nc(Cl)n3)C[C@@H]2C1
InChIInChI=1S/C18H19Cl2N7/c1-26(17-13-2-3-21-16(13)22-9-23-17)12-4-10-7-27(8-11(10)5-12)15-6-14(19)24-18(20)25-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,21,22,23)/t10-,11?,12?/m0/s1
InChIKeyBSKPMIBDRODETO-UNXYVOJBSA-N
MW404.31 g/mol
LogP3.41
Rot. Bonds3

About N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 135191156) has the molecular formula C18H19Cl2N7 and a molecular weight of 404.31 g/mol. Its IUPAC name is N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID135191156
Molecular FormulaC18H19Cl2N7
Molecular Weight404.31 g/mol
Exact Mass403.11
IUPAC NameN-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC2CN(c3cc(Cl)nc(Cl)n3)C[C@@H]2C1
InChIInChI=1S/C18H19Cl2N7/c1-26(17-13-2-3-21-16(13)22-9-23-17)12-4-10-7-27(8-11(10)5-12)15-6-14(19)24-18(20)25-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,21,22,23)/t10-,11?,12?/m0/s1
InChIKeyBSKPMIBDRODETO-UNXYVOJBSA-N
XLogP3.41
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 135191156) is N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC2CN(c3cc(Cl)nc(Cl)n3)C[C@@H]2C1.
What is the InChIKey of N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BSKPMIBDRODETO-UNXYVOJBSA-N. The full InChI is InChI=1S/C18H19Cl2N7/c1-26(17-13-2-3-21-16(13)22-9-23-17)12-4-10-7-27(8-11(10)5-12)15-6-14(19)24-18(20)25-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,21,22,23)/t10-,11?,12?/m0/s1.
What are the key properties of N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 404.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR)-2-(2,6-dichloropyrimidin-4-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 135191156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).