2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

C27H30ClN7O5 — CID 22487589

IUPAC2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESO=C(CC1CN(C(=O)C2CCOC2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H30ClN7O5/c28-23-13-24(32-27(31-23)34-5-4-29-17-34)35-7-6-33(26(37)19-3-8-38-16-19)15-20(35)12-25(36)30-14-18-1-2-21-22(11-18)40-10-9-39-21/h1-2,4-5,11,13,17,19-20H,3,6-10,12,14-16H2,(H,30,36)
InChIKeySOVHFWPIBMTFLV-UHFFFAOYSA-N
MW568.03 g/mol
LogP1.85
Rot. Bonds7

About 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (PubChem CID 22487589) has the molecular formula C27H30ClN7O5 and a molecular weight of 568.03 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
PubChem CID22487589
Molecular FormulaC27H30ClN7O5
Molecular Weight568.03 g/mol
Exact Mass567.20
IUPAC Name2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
SMILESO=C(CC1CN(C(=O)C2CCOC2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H30ClN7O5/c28-23-13-24(32-27(31-23)34-5-4-29-17-34)35-7-6-33(26(37)19-3-8-38-16-19)15-20(35)12-25(36)30-14-18-1-2-21-22(11-18)40-10-9-39-21/h1-2,4-5,11,13,17,19-20H,3,6-10,12,14-16H2,(H,30,36)
InChIKeySOVHFWPIBMTFLV-UHFFFAOYSA-N
XLogP1.85
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.03
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The IUPAC name of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide (CID 22487589) is 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The canonical SMILES for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is O=C(CC1CN(C(=O)C2CCOC2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
The InChIKey is SOVHFWPIBMTFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O5/c28-23-13-24(32-27(31-23)34-5-4-29-17-34)35-7-6-33(26(37)19-3-8-38-16-19)15-20(35)12-25(36)30-14-18-1-2-21-22(11-18)40-10-9-39-21/h1-2,4-5,11,13,17,19-20H,3,6-10,12,14-16H2,(H,30,36).
What are the key properties of 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide?
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide has a molecular weight of 568.03 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(oxolane-3-carbonyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide is sourced from PubChem (CID 22487589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).