4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C36H38Cl3FN10 — CID 68868774

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.NC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19Cl2N5.C18H19ClFN5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17;19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h2*1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
InChIKeyFXASHUFHJJAMOD-UHFFFAOYSA-N
MW736.13 g/mol
LogP7.10
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 68868774) has the molecular formula C36H38Cl3FN10 and a molecular weight of 736.13 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID68868774
Molecular FormulaC36H38Cl3FN10
Molecular Weight736.13 g/mol
Exact Mass734.23
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.NC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19Cl2N5.C18H19ClFN5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17;19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h2*1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
InChIKeyFXASHUFHJJAMOD-UHFFFAOYSA-N
XLogP7.10
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.13
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 68868774) is 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is NC1(Cc2ccc(Cl)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.NC1(Cc2ccc(F)cc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is FXASHUFHJJAMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5.C18H19ClFN5/c19-13-2-1-12(15(20)9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17;19-15-9-13(20)2-1-12(15)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h2*1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 736.13 g/mol, XLogP of 7.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;4-[(2,4-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 68868774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).