5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H25N5O3 — CID 155526960

IUPAC5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(CC2CCCO2)C1
InChIInChI=1S/C22H25N5O3/c23-21-20-17(14-3-4-18-19(8-14)30-13-29-18)11-27(22(20)25-12-24-21)15-5-6-26(9-15)10-16-2-1-7-28-16/h3-4,8,11-12,15-16H,1-2,5-7,9-10,13H2,(H2,23,24,25)/t15-,16?/m0/s1
InChIKeySJEWYPRFKXICNI-VYRBHSGPSA-N
MW407.47 g/mol
LogP2.84
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155526960) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155526960
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(CC2CCCO2)C1
InChIInChI=1S/C22H25N5O3/c23-21-20-17(14-3-4-18-19(8-14)30-13-29-18)11-27(22(20)25-12-24-21)15-5-6-26(9-15)10-16-2-1-7-28-16/h3-4,8,11-12,15-16H,1-2,5-7,9-10,13H2,(H2,23,24,25)/t15-,16?/m0/s1
InChIKeySJEWYPRFKXICNI-VYRBHSGPSA-N
XLogP2.84
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155526960) is 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(CC2CCCO2)C1.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SJEWYPRFKXICNI-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H25N5O3/c23-21-20-17(14-3-4-18-19(8-14)30-13-29-18)11-27(22(20)25-12-24-21)15-5-6-26(9-15)10-16-2-1-7-28-16/h3-4,8,11-12,15-16H,1-2,5-7,9-10,13H2,(H2,23,24,25)/t15-,16?/m0/s1.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-7-[(3S)-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155526960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).