[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C25H40N6O2 — CID 155517549

IUPAC[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C25H40N6O2/c32-25(31-11-4-21(5-12-31)3-10-28-8-1-2-9-28)22-6-13-29(14-7-22)23-19-24(27-20-26-23)30-15-17-33-18-16-30/h19-22H,1-18H2
InChIKeyVAQHXYBQGIASAY-UHFFFAOYSA-N
MW456.64 g/mol
LogP2.25
Rot. Bonds6

About [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 155517549) has the molecular formula C25H40N6O2 and a molecular weight of 456.64 g/mol. Its IUPAC name is [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID155517549
Molecular FormulaC25H40N6O2
Molecular Weight456.64 g/mol
Exact Mass456.32
IUPAC Name[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C25H40N6O2/c32-25(31-11-4-21(5-12-31)3-10-28-8-1-2-9-28)22-6-13-29(14-7-22)23-19-24(27-20-26-23)30-15-17-33-18-16-30/h19-22H,1-18H2
InChIKeyVAQHXYBQGIASAY-UHFFFAOYSA-N
XLogP2.25
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 155517549) is [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is VAQHXYBQGIASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O2/c32-25(31-11-4-21(5-12-31)3-10-28-8-1-2-9-28)22-6-13-29(14-7-22)23-19-24(27-20-26-23)30-15-17-33-18-16-30/h19-22H,1-18H2.
What are the key properties of [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 456.64 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-4-yl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 155517549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).