4-[(2,3-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

C36H38Cl4N10 — CID 68902678

IUPAC4-[(2,3-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
SMILESNC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.NC1(Cc2cccc(Cl)c2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/2C18H19Cl2N5/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;19-14-3-1-2-12(15(14)20)10-18(21)5-8-25(9-6-18)17-13-4-7-22-16(13)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24);1-4,7,11H,5-6,8-10,21H2,(H,22,23,24)
InChIKeyVLORPPFRPOGYCV-UHFFFAOYSA-N
MW752.58 g/mol
LogP7.61
Rot. Bonds6

About 4-[(2,3-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

4-[(2,3-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 68902678) has the molecular formula C36H38Cl4N10 and a molecular weight of 752.58 g/mol. Its IUPAC name is 4-[(2,3-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.

Molecular Properties

Compound Name4-[(2,3-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 CID68902678
Molecular FormulaC36H38Cl4N10
Molecular Weight752.58 g/mol
Exact Mass750.20
IUPAC Name4-[(2,3-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
SMILESNC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.NC1(Cc2cccc(Cl)c2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/2C18H19Cl2N5/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;19-14-3-1-2-12(15(14)20)10-18(21)5-8-25(9-6-18)17-13-4-7-22-16(13)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24);1-4,7,11H,5-6,8-10,21H2,(H,22,23,24)
InChIKeyVLORPPFRPOGYCV-UHFFFAOYSA-N
XLogP7.61
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.58
LogP ≤ 57.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(2,3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-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?
The IUPAC name of 4-[(2,3-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 (CID 68902678) is 4-[(2,3-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.
What is the SMILES notation for 4-[(2,3-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?
The canonical SMILES for 4-[(2,3-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 is NC1(Cc2cc(Cl)ccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.NC1(Cc2cccc(Cl)c2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[(2,3-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?
The InChIKey is VLORPPFRPOGYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19Cl2N5/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;19-14-3-1-2-12(15(14)20)10-18(21)5-8-25(9-6-18)17-13-4-7-22-16(13)23-11-24-17/h1-3,6,9,11H,4-5,7-8,10,21H2,(H,22,23,24);1-4,7,11H,5-6,8-10,21H2,(H,22,23,24).
What are the key properties of 4-[(2,3-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?
4-[(2,3-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 752.58 g/mol, XLogP of 7.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-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 is sourced from PubChem (CID 68902678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).