4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C18H19Cl2N5 — CID 45141619

IUPAC4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19Cl2N5/c19-13-1-2-15(20)12(9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
InChIKeyORSRCKUTAWPTFD-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.81
Rot. Bonds3

About 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 45141619) has the molecular formula C18H19Cl2N5 and a molecular weight of 376.29 g/mol. Its IUPAC name is 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID45141619
Molecular FormulaC18H19Cl2N5
Molecular Weight376.29 g/mol
Exact Mass375.10
IUPAC Name4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19Cl2N5/c19-13-1-2-15(20)12(9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24)
InChIKeyORSRCKUTAWPTFD-UHFFFAOYSA-N
XLogP3.81
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 45141619) is 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is NC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is ORSRCKUTAWPTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5/c19-13-1-2-15(20)12(9-13)10-18(21)4-7-25(8-5-18)17-14-3-6-22-16(14)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24).
What are the key properties of 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 376.29 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dichlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 45141619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).