N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide

C23H26ClN5O6 — CID 167164414

IUPACN-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCOCC1
InChIInChI=1S/C23H26ClN5O6/c1-2-19(31)27-15-9-13(3-4-16(15)29-5-7-32-8-6-29)26-23-25-10-14(24)22(28-23)35-18-12-34-20-17(30)11-33-21(18)20/h2-4,9-10,17-18,20-21,30H,1,5-8,11-12H2,(H,27,31)(H,25,26,28)/t17-,18-,20-,21-/m1/s1
InChIKeyIGFXLLZDACGNOA-VURPSTOHSA-N
MW503.94 g/mol
LogP1.74
Rot. Bonds7

About N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide

N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide (PubChem CID 167164414) has the molecular formula C23H26ClN5O6 and a molecular weight of 503.94 g/mol. Its IUPAC name is N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
PubChem CID167164414
Molecular FormulaC23H26ClN5O6
Molecular Weight503.94 g/mol
Exact Mass503.16
IUPAC NameN-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCOCC1
InChIInChI=1S/C23H26ClN5O6/c1-2-19(31)27-15-9-13(3-4-16(15)29-5-7-32-8-6-29)26-23-25-10-14(24)22(28-23)35-18-12-34-20-17(30)11-33-21(18)20/h2-4,9-10,17-18,20-21,30H,1,5-8,11-12H2,(H,27,31)(H,25,26,28)/t17-,18-,20-,21-/m1/s1
InChIKeyIGFXLLZDACGNOA-VURPSTOHSA-N
XLogP1.74
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[5-[[4-[[(3S,3aS,6aR)-6,6-difluoro-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]phenyl]prop-2-enamide
CID 170370268
N-[5-[[8-(3-fluorophenyl)quinazolin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide
CID 122475333
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902
N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide
CID 163280640
N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 167164352
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide
CID 172553198
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide (CID 167164414) is N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCOCC1.
What is the InChIKey of N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?
The InChIKey is IGFXLLZDACGNOA-VURPSTOHSA-N. The full InChI is InChI=1S/C23H26ClN5O6/c1-2-19(31)27-15-9-13(3-4-16(15)29-5-7-32-8-6-29)26-23-25-10-14(24)22(28-23)35-18-12-34-20-17(30)11-33-21(18)20/h2-4,9-10,17-18,20-21,30H,1,5-8,11-12H2,(H,27,31)(H,25,26,28)/t17-,18-,20-,21-/m1/s1.
What are the key properties of N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide?
N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide has a molecular weight of 503.94 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]prop-2-enamide is sourced from PubChem (CID 167164414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).