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]-4-methylbenzamide

C22H28N4O3 — CID 11912927

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]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C(C)(C)C)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-13-5-7-14(8-6-13)20(27)24-15-11-28-19-16(12-29-18(15)19)25-21-23-10-9-17(26-21)22(2,3)4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-,18+,19+/m0/s1
InChIKeyYPMXZXIBBVPRMO-RNIPGJKVSA-N
MW396.49 g/mol
LogP2.46
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]-4-methylbenzamide

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]-4-methylbenzamide (PubChem CID 11912927) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 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]-4-methylbenzamide.

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]-4-methylbenzamide
PubChem CID11912927
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
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]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C(C)(C)C)n2)cc1
InChIInChI=1S/C22H28N4O3/c1-13-5-7-14(8-6-13)20(27)24-15-11-28-19-16(12-29-18(15)19)25-21-23-10-9-17(26-21)22(2,3)4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-,18+,19+/m0/s1
InChIKeyYPMXZXIBBVPRMO-RNIPGJKVSA-N
XLogP2.46
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.46
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]-4-methylbenzamide 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]-4-methylbenzamide?
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]-4-methylbenzamide (CID 11912927) 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]-4-methylbenzamide.
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]-4-methylbenzamide?
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]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C(C)(C)C)n2)cc1.
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]-4-methylbenzamide?
The InChIKey is YPMXZXIBBVPRMO-RNIPGJKVSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-5-7-14(8-6-13)20(27)24-15-11-28-19-16(12-29-18(15)19)25-21-23-10-9-17(26-21)22(2,3)4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-,18+,19+/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]-4-methylbenzamide?
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]-4-methylbenzamide has a molecular weight of 396.49 g/mol, XLogP of 2.46, 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]-4-methylbenzamide is sourced from PubChem (CID 11912927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).