[4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

C43H49N11O2 — CID 68842881

IUPAC[4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCOc1ccc(C2(CN)CCN(c3ncnc4nc[nH]c34)CC2)cc1.NCC1(c2ccc(OCc3ccccc3)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C25H27N5O.C18H22N6O/c26-17-25(20-6-8-21(9-7-20)31-16-19-4-2-1-3-5-19)11-14-30(15-12-25)24-22-10-13-27-23(22)28-18-29-24;1-25-14-4-2-13(3-5-14)18(10-19)6-8-24(9-7-18)17-15-16(21-11-20-15)22-12-23-17/h1-10,13,18H,11-12,14-17,26H2,(H,27,28,29);2-5,11-12H,6-10,19H2,1H3,(H,20,21,22,23)
InChIKeyVEIPVWYUBJIBOK-UHFFFAOYSA-N
MW751.94 g/mol
LogP5.89
Rot. Bonds10

About [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine

[4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (PubChem CID 68842881) has the molecular formula C43H49N11O2 and a molecular weight of 751.94 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
PubChem CID68842881
Molecular FormulaC43H49N11O2
Molecular Weight751.94 g/mol
Exact Mass751.41
IUPAC Name[4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
SMILESCOc1ccc(C2(CN)CCN(c3ncnc4nc[nH]c34)CC2)cc1.NCC1(c2ccc(OCc3ccccc3)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C25H27N5O.C18H22N6O/c26-17-25(20-6-8-21(9-7-20)31-16-19-4-2-1-3-5-19)11-14-30(15-12-25)24-22-10-13-27-23(22)28-18-29-24;1-25-14-4-2-13(3-5-14)18(10-19)6-8-24(9-7-18)17-15-16(21-11-20-15)22-12-23-17/h1-10,13,18H,11-12,14-17,26H2,(H,27,28,29);2-5,11-12H,6-10,19H2,1H3,(H,20,21,22,23)
InChIKeyVEIPVWYUBJIBOK-UHFFFAOYSA-N
XLogP5.89
TPSA173.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.94
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The IUPAC name of [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine (CID 68842881) is [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine.
What is the SMILES notation for [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The canonical SMILES for [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is COc1ccc(C2(CN)CCN(c3ncnc4nc[nH]c34)CC2)cc1.NCC1(c2ccc(OCc3ccccc3)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
The InChIKey is VEIPVWYUBJIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.C18H22N6O/c26-17-25(20-6-8-21(9-7-20)31-16-19-4-2-1-3-5-19)11-14-30(15-12-25)24-22-10-13-27-23(22)28-18-29-24;1-25-14-4-2-13(3-5-14)18(10-19)6-8-24(9-7-18)17-15-16(21-11-20-15)22-12-23-17/h1-10,13,18H,11-12,14-17,26H2,(H,27,28,29);2-5,11-12H,6-10,19H2,1H3,(H,20,21,22,23).
What are the key properties of [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine?
[4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine has a molecular weight of 751.94 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-1-(7H-purin-6-yl)piperidin-4-yl]methanamine;[4-(4-phenylmethoxyphenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine is sourced from PubChem (CID 68842881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).