(2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide

C31H38N6O6 — CID 57396765

IUPAC(2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide
SMILESCOc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2ccnc(C)c2OC)C2CC2)cn1
InChIInChI=1S/C31H38N6O6/c1-21-29(41-3)22(11-12-33-21)19-36(24-9-10-24)30(39)26-17-32-18-28(38)37(26)25-15-34-31(35-16-25)43-14-6-13-42-20-23-7-4-5-8-27(23)40-2/h4-5,7-8,11-12,15-16,24,26,32H,6,9-10,13-14,17-20H2,1-3H3/t26-/m1/s1
InChIKeyFLTNLWVEZYZDST-AREMUKBSSA-N
MW590.68 g/mol
LogP2.68
Rot. Bonds14

About (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide

(2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide (PubChem CID 57396765) has the molecular formula C31H38N6O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide
PubChem CID57396765
Molecular FormulaC31H38N6O6
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Name(2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide
SMILESCOc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2ccnc(C)c2OC)C2CC2)cn1
InChIInChI=1S/C31H38N6O6/c1-21-29(41-3)22(11-12-33-21)19-36(24-9-10-24)30(39)26-17-32-18-28(38)37(26)25-15-34-31(35-16-25)43-14-6-13-42-20-23-7-4-5-8-27(23)40-2/h4-5,7-8,11-12,15-16,24,26,32H,6,9-10,13-14,17-20H2,1-3H3/t26-/m1/s1
InChIKeyFLTNLWVEZYZDST-AREMUKBSSA-N
XLogP2.68
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.68
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide (CID 57396765) is (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide is COc1ccccc1COCCCOc1ncc(N2C(=O)CNC[C@@H]2C(=O)N(Cc2ccnc(C)c2OC)C2CC2)cn1.
What is the InChIKey of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?
The InChIKey is FLTNLWVEZYZDST-AREMUKBSSA-N. The full InChI is InChI=1S/C31H38N6O6/c1-21-29(41-3)22(11-12-33-21)19-36(24-9-10-24)30(39)26-17-32-18-28(38)37(26)25-15-34-31(35-16-25)43-14-6-13-42-20-23-7-4-5-8-27(23)40-2/h4-5,7-8,11-12,15-16,24,26,32H,6,9-10,13-14,17-20H2,1-3H3/t26-/m1/s1.
What are the key properties of (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide?
(2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 2.68, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopropyl-N-[(3-methoxy-2-methyl-4-pyridinyl)methyl]-1-[2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyrimidin-5-yl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 57396765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).