N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide

C25H26N4O5 — CID 11912001

IUPACN-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H26N4O5/c1-31-17-7-3-15(4-8-17)19-11-12-26-25(28-19)29-21-14-34-22-20(13-33-23(21)22)27-24(30)16-5-9-18(32-2)10-6-16/h3-12,20-23H,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21-,22+,23+/m0/s1
InChIKeyRVVUJXHIDODTSU-MYDTUXCISA-N
MW462.51 g/mol
LogP2.54
Rot. Bonds7

About N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide

N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide (PubChem CID 11912001) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide
PubChem CID11912001
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC NameN-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C25H26N4O5/c1-31-17-7-3-15(4-8-17)19-11-12-26-25(28-19)29-21-14-34-22-20(13-33-23(21)22)27-24(30)16-5-9-18(32-2)10-6-16/h3-12,20-23H,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21-,22+,23+/m0/s1
InChIKeyRVVUJXHIDODTSU-MYDTUXCISA-N
XLogP2.54
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[(3S,3aS,6R,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methylbenzamide
CID 162980082
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73139550
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]thiophene-2-carboxamide
CID 11912821
5-[[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 11912794
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]morpholine-4-carboxamide
CID 11912818
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 11912824
N-[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methanesulfonamide
CID 73139560
2-methoxy-N-[3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 73140015
[3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-tert-butylphenyl)carbamate
CID 73139791
N-[(3S,3aR,6S,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]furan-2-carboxamide
CID 25390800
N-[(3S,3aS,6R,6aR)-3-[[4-(4-phenylphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2,2-dimethylpropanamide
CID 162810394
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 11911704

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide (CID 11912001) is N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide is COc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide?
The InChIKey is RVVUJXHIDODTSU-MYDTUXCISA-N. The full InChI is InChI=1S/C25H26N4O5/c1-31-17-7-3-15(4-8-17)19-11-12-26-25(28-19)29-21-14-34-22-20(13-33-23(21)22)27-24(30)16-5-9-18(32-2)10-6-16/h3-12,20-23H,13-14H2,1-2H3,(H,27,30)(H,26,28,29)/t20-,21-,22+,23+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide?
N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide has a molecular weight of 462.51 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-methoxybenzamide is sourced from PubChem (CID 11912001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).