2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid

C30H36N4O5 — CID 156541458

IUPAC2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
SMILESCCOc1ccccc1OC1CCCN(c2nccc(NC(=O)CCc3ccc(C(C)(C)C(=O)O)cc3)n2)C1
InChIInChI=1S/C30H36N4O5/c1-4-38-24-9-5-6-10-25(24)39-23-8-7-19-34(20-23)29-31-18-17-26(33-29)32-27(35)16-13-21-11-14-22(15-12-21)30(2,3)28(36)37/h5-6,9-12,14-15,17-18,23H,4,7-8,13,16,19-20H2,1-3H3,(H,36,37)(H,31,32,33,35)
InChIKeyDOTZXRYUJYYLQB-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.86
Rot. Bonds11

About 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid

2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (PubChem CID 156541458) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
PubChem CID156541458
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid
SMILESCCOc1ccccc1OC1CCCN(c2nccc(NC(=O)CCc3ccc(C(C)(C)C(=O)O)cc3)n2)C1
InChIInChI=1S/C30H36N4O5/c1-4-38-24-9-5-6-10-25(24)39-23-8-7-19-34(20-23)29-31-18-17-26(33-29)32-27(35)16-13-21-11-14-22(15-12-21)30(2,3)28(36)37/h5-6,9-12,14-15,17-18,23H,4,7-8,13,16,19-20H2,1-3H3,(H,36,37)(H,31,32,33,35)
InChIKeyDOTZXRYUJYYLQB-UHFFFAOYSA-N
XLogP4.86
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid (CID 156541458) is 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is CCOc1ccccc1OC1CCCN(c2nccc(NC(=O)CCc3ccc(C(C)(C)C(=O)O)cc3)n2)C1.
What is the InChIKey of 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?
The InChIKey is DOTZXRYUJYYLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-4-38-24-9-5-6-10-25(24)39-23-8-7-19-34(20-23)29-31-18-17-26(33-29)32-27(35)16-13-21-11-14-22(15-12-21)30(2,3)28(36)37/h5-6,9-12,14-15,17-18,23H,4,7-8,13,16,19-20H2,1-3H3,(H,36,37)(H,31,32,33,35).
What are the key properties of 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid?
2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 532.64 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 156541458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).