N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide

C22H26N4O3 — CID 11913025

IUPACN-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c27-21(15-8-2-1-3-9-15)24-17-12-28-20-18(13-29-19(17)20)26-22-23-11-10-16(25-22)14-6-4-5-7-14/h1-3,8-11,14,17-20H,4-7,12-13H2,(H,24,27)(H,23,25,26)/t17-,18-,19+,20+/m0/s1
InChIKeyCLRBORKZMSLTCI-VNTMZGSJSA-N
MW394.48 g/mol
LogP2.51
Rot. Bonds5

About N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide

N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide (PubChem CID 11913025) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
PubChem CID11913025
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1)c1ccccc1
InChIInChI=1S/C22H26N4O3/c27-21(15-8-2-1-3-9-15)24-17-12-28-20-18(13-29-19(17)20)26-22-23-11-10-16(25-22)14-6-4-5-7-14/h1-3,8-11,14,17-20H,4-7,12-13H2,(H,24,27)(H,23,25,26)/t17-,18-,19+,20+/m0/s1
InChIKeyCLRBORKZMSLTCI-VNTMZGSJSA-N
XLogP2.51
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide (CID 11913025) is N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(C2CCCC2)n1)c1ccccc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The InChIKey is CLRBORKZMSLTCI-VNTMZGSJSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-21(15-8-2-1-3-9-15)24-17-12-28-20-18(13-29-19(17)20)26-22-23-11-10-16(25-22)14-6-4-5-7-14/h1-3,8-11,14,17-20H,4-7,12-13H2,(H,24,27)(H,23,25,26)/t17-,18-,19+,20+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide has a molecular weight of 394.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-3-[(4-cyclopentylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide is sourced from PubChem (CID 11913025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).