N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide

C19H22FN5O3 — CID 154820646

IUPACN-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
SMILESCNc1nc(N2C[C@@H]3[C@H](CNC(=O)c4ccco4)[C@H]4CC[C@]3(C2)O4)ncc1F
InChIInChI=1S/C19H22FN5O3/c1-21-16-13(20)8-23-18(24-16)25-9-12-11(14-4-5-19(12,10-25)28-14)7-22-17(26)15-3-2-6-27-15/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3,(H,22,26)(H,21,23,24)/t11-,12+,14+,19+/m0/s1
InChIKeyKSQJZPMMNCTCLB-QULAYQROSA-N
MW387.42 g/mol
LogP1.66
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide

N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide (PubChem CID 154820646) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
PubChem CID154820646
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
SMILESCNc1nc(N2C[C@@H]3[C@H](CNC(=O)c4ccco4)[C@H]4CC[C@]3(C2)O4)ncc1F
InChIInChI=1S/C19H22FN5O3/c1-21-16-13(20)8-23-18(24-16)25-9-12-11(14-4-5-19(12,10-25)28-14)7-22-17(26)15-3-2-6-27-15/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3,(H,22,26)(H,21,23,24)/t11-,12+,14+,19+/m0/s1
InChIKeyKSQJZPMMNCTCLB-QULAYQROSA-N
XLogP1.66
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[(4-chlorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide
CID 155494110
N-[[(1S,5S,6R,7R)-3-(5-ethylpyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155508406
4-fluoro-2-methyl-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500096
N-[[(1S,5S,6R,7R)-3-(2-methylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155509374
N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 155505283
N-[[(1S,5S,6R,7R)-3-[4-(ethylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
CID 155501699
2-fluoro-N-[[(1S,5S,6R,7R)-3-(3-methylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155500331
N-[[(1S,5S,6R,7R)-3-(4-aminopyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 135092398
2-methyl-N-[[(1S,5S,6R,7R)-3-(3-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-3-carboxamide
CID 155912231
6-methyl-N-[[(1S,5S,6R,7R)-3-(2-methyl-4-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155500538
(E)-N-[[(1S,5S,6R,7R)-3-pyrimidin-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]hept-5-enamide
CID 154819502
N-[[(1S,5S,6R,7R)-3-(2-aminopyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methylbenzamide
CID 155507632

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide (CID 154820646) is N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide is CNc1nc(N2C[C@@H]3[C@H](CNC(=O)c4ccco4)[C@H]4CC[C@]3(C2)O4)ncc1F.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide?
The InChIKey is KSQJZPMMNCTCLB-QULAYQROSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-21-16-13(20)8-23-18(24-16)25-9-12-11(14-4-5-19(12,10-25)28-14)7-22-17(26)15-3-2-6-27-15/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3,(H,22,26)(H,21,23,24)/t11-,12+,14+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide?
N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 154820646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).