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]-3-aminopropanamide

C25H36ClN7O5 — CID 176915613

IUPACN-[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]-3-aminopropanamide
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc(Nc2ccc(N(C)CCN(C)C)c(NC(=O)CCN)c2)ncc1Cl
InChIInChI=1S/C25H36ClN7O5/c1-32(2)9-10-33(3)18-6-5-15(11-17(18)30-21(34)7-8-27)29-25-28-12-16(26)24(31-25)38-20-14-37-22-19(35-4)13-36-23(20)22/h5-6,11-12,19-20,22-23H,7-10,13-14,27H2,1-4H3,(H,30,34)(H,28,29,31)/t19-,20-,22-,23-/m1/s1
InChIKeyOLEXVNBYJFTARS-OHUMZHCVSA-N
MW550.06 g/mol
LogP1.72
Rot. Bonds12

About 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]-3-aminopropanamide

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]-3-aminopropanamide (PubChem CID 176915613) has the molecular formula C25H36ClN7O5 and a molecular weight of 550.06 g/mol. Its IUPAC name is 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]-3-aminopropanamide.

Molecular Properties

Compound NameN-[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]-3-aminopropanamide
PubChem CID176915613
Molecular FormulaC25H36ClN7O5
Molecular Weight550.06 g/mol
Exact Mass549.25
IUPAC NameN-[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]-3-aminopropanamide
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc(Nc2ccc(N(C)CCN(C)C)c(NC(=O)CCN)c2)ncc1Cl
InChIInChI=1S/C25H36ClN7O5/c1-32(2)9-10-33(3)18-6-5-15(11-17(18)30-21(34)7-8-27)29-25-28-12-16(26)24(31-25)38-20-14-37-22-19(35-4)13-36-23(20)22/h5-6,11-12,19-20,22-23H,7-10,13-14,27H2,1-4H3,(H,30,34)(H,28,29,31)/t19-,20-,22-,23-/m1/s1
InChIKeyOLEXVNBYJFTARS-OHUMZHCVSA-N
XLogP1.72
TPSA136.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.06
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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]-3-aminopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide
CID 166477555
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-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[5-fluoro-4-(7-fluoro-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]propanamide
CID 166477656
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
2-N-buta-1,3-dien-2-yl-1-N-[2-(dimethylamino)ethyl]-4-N-(8-methoxyquinazolin-2-yl)-1-N-methylbenzene-1,2,4-triamine
CID 145141654
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide
CID 166477525
N-[5-[[5-chloro-4-(1-methylsulfinylpyrrolidin-3-yl)oxypyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 144945516
tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289087
N-[5-[[5-chloro-4-(2,3-dihydro-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)acetamide
CID 142342853
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(5-fluoro-3-pyridinyl)quinazolin-2-yl]amino]phenyl]prop-2-enamide
CID 122474436
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-[(3E)-penta-1,3-dien-3-yl]quinazolin-2-yl]amino]phenyl]prop-2-enamide;ethane
CID 145141661

Frequently Asked Questions

What is the IUPAC name of 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]-3-aminopropanamide?
The IUPAC name of 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]-3-aminopropanamide (CID 176915613) is 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]-3-aminopropanamide.
What is the SMILES notation for 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]-3-aminopropanamide?
The canonical SMILES for 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]-3-aminopropanamide is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc(Nc2ccc(N(C)CCN(C)C)c(NC(=O)CCN)c2)ncc1Cl.
What is the InChIKey of 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]-3-aminopropanamide?
The InChIKey is OLEXVNBYJFTARS-OHUMZHCVSA-N. The full InChI is InChI=1S/C25H36ClN7O5/c1-32(2)9-10-33(3)18-6-5-15(11-17(18)30-21(34)7-8-27)29-25-28-12-16(26)24(31-25)38-20-14-37-22-19(35-4)13-36-23(20)22/h5-6,11-12,19-20,22-23H,7-10,13-14,27H2,1-4H3,(H,30,34)(H,28,29,31)/t19-,20-,22-,23-/m1/s1.
What are the key properties of 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]-3-aminopropanamide?
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]-3-aminopropanamide has a molecular weight of 550.06 g/mol, XLogP of 1.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-aminopropanamide is sourced from PubChem (CID 176915613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).