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

C28H40ClN7O5 — CID 176915606

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]piperidine-4-carboxamide
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc(Nc2ccc(N(C)CCN(C)C)c(NC(=O)C3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C28H40ClN7O5/c1-35(2)11-12-36(3)21-6-5-18(13-20(21)33-26(37)17-7-9-30-10-8-17)32-28-31-14-19(29)27(34-28)41-23-16-40-24-22(38-4)15-39-25(23)24/h5-6,13-14,17,22-25,30H,7-12,15-16H2,1-4H3,(H,33,37)(H,31,32,34)/t22-,23-,24-,25-/m1/s1
InChIKeyKMLAUYFPGVQLKM-ZGFBMJKBSA-N
MW590.13 g/mol
LogP2.37
Rot. Bonds11

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]piperidine-4-carboxamide

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 (PubChem CID 176915606) has the molecular formula C28H40ClN7O5 and a molecular weight of 590.13 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]piperidine-4-carboxamide.

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]piperidine-4-carboxamide
PubChem CID176915606
Molecular FormulaC28H40ClN7O5
Molecular Weight590.13 g/mol
Exact Mass589.28
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]piperidine-4-carboxamide
SMILESCO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc(Nc2ccc(N(C)CCN(C)C)c(NC(=O)C3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C28H40ClN7O5/c1-35(2)11-12-36(3)21-6-5-18(13-20(21)33-26(37)17-7-9-30-10-8-17)32-28-31-14-19(29)27(34-28)41-23-16-40-24-22(38-4)15-39-25(23)24/h5-6,13-14,17,22-25,30H,7-12,15-16H2,1-4H3,(H,33,37)(H,31,32,34)/t22-,23-,24-,25-/m1/s1
InChIKeyKMLAUYFPGVQLKM-ZGFBMJKBSA-N
XLogP2.37
TPSA122.34 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.13
LogP ≤ 52.37
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]piperidine-4-carboxamide with MolForge

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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]piperidine-4-carboxamide?
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]piperidine-4-carboxamide (CID 176915606) 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]piperidine-4-carboxamide.
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]piperidine-4-carboxamide?
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]piperidine-4-carboxamide is CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc(Nc2ccc(N(C)CCN(C)C)c(NC(=O)C3CCNCC3)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]piperidine-4-carboxamide?
The InChIKey is KMLAUYFPGVQLKM-ZGFBMJKBSA-N. The full InChI is InChI=1S/C28H40ClN7O5/c1-35(2)11-12-36(3)21-6-5-18(13-20(21)33-26(37)17-7-9-30-10-8-17)32-28-31-14-19(29)27(34-28)41-23-16-40-24-22(38-4)15-39-25(23)24/h5-6,13-14,17,22-25,30H,7-12,15-16H2,1-4H3,(H,33,37)(H,31,32,34)/t22-,23-,24-,25-/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]piperidine-4-carboxamide?
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 has a molecular weight of 590.13 g/mol, XLogP of 2.37, 11 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]piperidine-4-carboxamide is sourced from PubChem (CID 176915606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).