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

C21H26N4O3 — CID 11912918

IUPACN-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)n1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)16-9-10-22-20(25-16)24-15-12-28-17-14(11-27-18(15)17)23-19(26)13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25)/t14-,15-,17+,18+/m0/s1
InChIKeyMLELWSFTSJVPII-CWLKWCNXSA-N
MW382.46 g/mol
LogP2.15
Rot. Bonds4

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

N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide (PubChem CID 11912918) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-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-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
PubChem CID11912918
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide
SMILESCC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)n1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)16-9-10-22-20(25-16)24-15-12-28-17-14(11-27-18(15)17)23-19(26)13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25)/t14-,15-,17+,18+/m0/s1
InChIKeyMLELWSFTSJVPII-CWLKWCNXSA-N
XLogP2.15
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-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-tert-butylpyrimidin-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-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide (CID 11912918) is N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-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-tert-butylpyrimidin-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-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide is CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
The InChIKey is MLELWSFTSJVPII-CWLKWCNXSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)16-9-10-22-20(25-16)24-15-12-28-17-14(11-27-18(15)17)23-19(26)13-7-5-4-6-8-13/h4-10,14-15,17-18H,11-12H2,1-3H3,(H,23,26)(H,22,24,25)/t14-,15-,17+,18+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide?
N-[(3S,3aR,6S,6aR)-3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide has a molecular weight of 382.46 g/mol, XLogP of 2.15, 4 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-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]benzamide is sourced from PubChem (CID 11912918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).