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

C19H23N5O — CID 24993164

IUPAC4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCOc1cccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C19H23N5O/c1-25-15-4-2-3-14(11-15)12-19(20)6-9-24(10-7-19)18-16-5-8-21-17(16)22-13-23-18/h2-5,8,11,13H,6-7,9-10,12,20H2,1H3,(H,21,22,23)
InChIKeyNPQRUGZRQJZUML-UHFFFAOYSA-N
MW337.43 g/mol
LogP2.51
Rot. Bonds4

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

4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 24993164) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID24993164
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCOc1cccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1
InChIInChI=1S/C19H23N5O/c1-25-15-4-2-3-14(11-15)12-19(20)6-9-24(10-7-19)18-16-5-8-21-17(16)22-13-23-18/h2-5,8,11,13H,6-7,9-10,12,20H2,1H3,(H,21,22,23)
InChIKeyNPQRUGZRQJZUML-UHFFFAOYSA-N
XLogP2.51
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 24993164) is 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is COc1cccc(CC2(N)CCN(c3ncnc4[nH]ccc34)CC2)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is NPQRUGZRQJZUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-25-15-4-2-3-14(11-15)12-19(20)6-9-24(10-7-19)18-16-5-8-21-17(16)22-13-23-18/h2-5,8,11,13H,6-7,9-10,12,20H2,1H3,(H,21,22,23).
What are the key properties of 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 337.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 24993164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).