4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C24H25N5O6 — CID 66867392

IUPAC4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)CO)C1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12
InChIInChI=1S/C24H25N5O6/c30-9-18(31)29-6-5-14(8-29)28-24(32)15-7-25-22-20(15)26-11-27-21(22)19-16(33-10-13-1-2-13)3-4-17-23(19)35-12-34-17/h3-4,7,11,13-14,25,30H,1-2,5-6,8-10,12H2,(H,28,32)/t14-/m0/s1
InChIKeyXREPXGMEUXSXHR-AWEZNQCLSA-N
MW479.49 g/mol
LogP1.47
Rot. Bonds7

About 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 66867392) has the molecular formula C24H25N5O6 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID66867392
Molecular FormulaC24H25N5O6
Molecular Weight479.49 g/mol
Exact Mass479.18
IUPAC Name4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESO=C(N[C@H]1CCN(C(=O)CO)C1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12
InChIInChI=1S/C24H25N5O6/c30-9-18(31)29-6-5-14(8-29)28-24(32)15-7-25-22-20(15)26-11-27-21(22)19-16(33-10-13-1-2-13)3-4-17-23(19)35-12-34-17/h3-4,7,11,13-14,25,30H,1-2,5-6,8-10,12H2,(H,28,32)/t14-/m0/s1
InChIKeyXREPXGMEUXSXHR-AWEZNQCLSA-N
XLogP1.47
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 66867392) is 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is O=C(N[C@H]1CCN(C(=O)CO)C1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12.
What is the InChIKey of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XREPXGMEUXSXHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25N5O6/c30-9-18(31)29-6-5-14(8-29)28-24(32)15-7-25-22-20(15)26-11-27-21(22)19-16(33-10-13-1-2-13)3-4-17-23(19)35-12-34-17/h3-4,7,11,13-14,25,30H,1-2,5-6,8-10,12H2,(H,28,32)/t14-/m0/s1.
What are the key properties of 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 479.49 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-N-[(3S)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 66867392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).