[1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol

C35H42Cl2N8O5 — CID 70285224

IUPAC[1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(N2CCCC(CO)C2)n1.OC1CCN(c2nc(N3CCOCC3)ncc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN4O3.C16H19ClN4O2/c20-14-1-3-16(4-2-14)27-17-13-21-19(24-9-11-26-12-10-24)22-18(17)23-7-5-15(25)6-8-23;17-12-3-5-13(6-4-12)23-14-8-19-16(18)20-15(14)21-7-1-2-11(9-21)10-22/h1-4,13,15,25H,5-12H2;3-6,8,11,22H,1-2,7,9-10H2,(H2,18,19,20)
InChIKeyKJXYKFFNWXTXBP-UHFFFAOYSA-N
MW725.68 g/mol
LogP5.43
Rot. Bonds8

About [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol

[1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol (PubChem CID 70285224) has the molecular formula C35H42Cl2N8O5 and a molecular weight of 725.68 g/mol. Its IUPAC name is [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name[1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol
PubChem CID70285224
Molecular FormulaC35H42Cl2N8O5
Molecular Weight725.68 g/mol
Exact Mass724.27
IUPAC Name[1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol
SMILESNc1ncc(Oc2ccc(Cl)cc2)c(N2CCCC(CO)C2)n1.OC1CCN(c2nc(N3CCOCC3)ncc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN4O3.C16H19ClN4O2/c20-14-1-3-16(4-2-14)27-17-13-21-19(24-9-11-26-12-10-24)22-18(17)23-7-5-15(25)6-8-23;17-12-3-5-13(6-4-12)23-14-8-19-16(18)20-15(14)21-7-1-2-11(9-21)10-22/h1-4,13,15,25H,5-12H2;3-6,8,11,22H,1-2,7,9-10H2,(H2,18,19,20)
InChIKeyKJXYKFFNWXTXBP-UHFFFAOYSA-N
XLogP5.43
TPSA155.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.68
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol (CID 70285224) is [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol is Nc1ncc(Oc2ccc(Cl)cc2)c(N2CCCC(CO)C2)n1.OC1CCN(c2nc(N3CCOCC3)ncc2Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol?
The InChIKey is KJXYKFFNWXTXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3.C16H19ClN4O2/c20-14-1-3-16(4-2-14)27-17-13-21-19(24-9-11-26-12-10-24)22-18(17)23-7-5-15(25)6-8-23;17-12-3-5-13(6-4-12)23-14-8-19-16(18)20-15(14)21-7-1-2-11(9-21)10-22/h1-4,13,15,25H,5-12H2;3-6,8,11,22H,1-2,7,9-10H2,(H2,18,19,20).
What are the key properties of [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol?
[1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol has a molecular weight of 725.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-5-(4-chlorophenoxy)pyrimidin-4-yl]piperidin-3-yl]methanol;1-[5-(4-chlorophenoxy)-2-morpholin-4-ylpyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 70285224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).