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

C26H31ClF2N6O4 — CID 170370268

IUPACN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@H]3CO[C@@H]4[C@H]3OCC4(F)F)n2)ccc1N1CCC(N(C)C)CC1
InChIInChI=1S/C26H31ClF2N6O4/c1-4-21(36)32-18-11-15(5-6-19(18)35-9-7-16(8-10-35)34(2)3)31-25-30-12-17(27)24(33-25)39-20-13-37-23-22(20)38-14-26(23,28)29/h4-6,11-12,16,20,22-23H,1,7-10,13-14H2,2-3H3,(H,32,36)(H,30,31,33)/t20-,22-,23+/m0/s1
InChIKeyKEGOAXKNZITOIC-ACIOBRDBSA-N
MW565.02 g/mol
LogP3.71
Rot. Bonds8

About 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

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 (PubChem CID 170370268) has the molecular formula C26H31ClF2N6O4 and a molecular weight of 565.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170370268
Molecular FormulaC26H31ClF2N6O4
Molecular Weight565.02 g/mol
Exact Mass564.21
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@H]3CO[C@@H]4[C@H]3OCC4(F)F)n2)ccc1N1CCC(N(C)C)CC1
InChIInChI=1S/C26H31ClF2N6O4/c1-4-21(36)32-18-11-15(5-6-19(18)35-9-7-16(8-10-35)34(2)3)31-25-30-12-17(27)24(33-25)39-20-13-37-23-22(20)38-14-26(23,28)29/h4-6,11-12,16,20,22-23H,1,7-10,13-14H2,2-3H3,(H,32,36)(H,30,31,33)/t20-,22-,23+/m0/s1
InChIKeyKEGOAXKNZITOIC-ACIOBRDBSA-N
XLogP3.71
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.02
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[(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 with MolForge

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Related Compounds

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
N-[5-[[5-chloro-4-(1-methylsulfonylpiperidin-4-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464534
N-[5-[[5-chloro-4-(1-methylsulfonylazetidin-3-yl)oxypyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide;formic acid
CID 126618254
N-[5-[[4-[(3R)-1-acetylpiperidin-3-yl]oxy-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464472
N-[5-[[5-chloro-4-[[1-(3-fluoropropyl)cyclopropyl]methoxy]pyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 159813072
N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]prop-2-enamide
CID 122475612
N-[5-[(5-chloropyrimidin-2-yl)amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 167164352
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474774
N-[5-[[4-[(1-acetylazetidin-3-yl)amino]-5-chloropyrimidin-2-yl]amino]-2-[4-(dimethylamino)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 118464504
N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide
CID 155184002
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
N-[5-[[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-chloropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]piperidine-4-carboxamide
CID 176915606

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@H]3CO[C@@H]4[C@H]3OCC4(F)F)n2)ccc1N1CCC(N(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is KEGOAXKNZITOIC-ACIOBRDBSA-N. The full InChI is InChI=1S/C26H31ClF2N6O4/c1-4-21(36)32-18-11-15(5-6-19(18)35-9-7-16(8-10-35)34(2)3)31-25-30-12-17(27)24(33-25)39-20-13-37-23-22(20)38-14-26(23,28)29/h4-6,11-12,16,20,22-23H,1,7-10,13-14H2,2-3H3,(H,32,36)(H,30,31,33)/t20-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 565.02 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170370268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).