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

C21H25N5O2 — CID 155507632

IUPACN-[[(1S,5S,6R,7R)-3-(2-aminopyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(c4ccnc(N)n4)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C21H25N5O2/c1-13-2-4-14(5-3-13)19(27)24-10-15-16-11-26(18-7-9-23-20(22)25-18)12-21(16)8-6-17(15)28-21/h2-5,7,9,15-17H,6,8,10-12H2,1H3,(H,24,27)(H2,22,23,25)/t15-,16+,17+,21+/m0/s1
InChIKeyLDMAKJJKIRCHON-BIZBXSGISA-N
MW379.46 g/mol
LogP1.78
Rot. Bonds4

About 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

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 (PubChem CID 155507632) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-aminopyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methylbenzamide
PubChem CID155507632
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-aminopyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2[C@H]3CN(c4ccnc(N)n4)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C21H25N5O2/c1-13-2-4-14(5-3-13)19(27)24-10-15-16-11-26(18-7-9-23-20(22)25-18)12-21(16)8-6-17(15)28-21/h2-5,7,9,15-17H,6,8,10-12H2,1H3,(H,24,27)(H2,22,23,25)/t15-,16+,17+,21+/m0/s1
InChIKeyLDMAKJJKIRCHON-BIZBXSGISA-N
XLogP1.78
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
6-methyl-N-[[(1S,5S,6R,7R)-3-(4-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155912819
N-[[(1S,5S,6R,7R)-3-(3,6-dimethylpyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155491463
4-methyl-N-[[(1S,5S,6R,7R)-3-[2-(1-methylimidazol-2-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155498850
N-[[(1S,5S,6R,7R)-3-(6-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-3-carboxamide
CID 155912332
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
4-methoxy-N-[[(1S,5S,6R,7R)-3-(6-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyridine-2-carboxamide
CID 155916553
N-[[(1S,5S,6R,7R)-3-(4-cyano-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-methylfuran-2-carboxamide
CID 155499338
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
N-[[(1S,5S,6R,7R)-3-(5,6-dimethylpyrimidin-4-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]furan-3-carboxamide
CID 155498118
5-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 155918675
4-methoxy-N-[[(1S,5S,6R,7R)-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155497915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C(=O)NC[C@H]2[C@H]3CN(c4ccnc(N)n4)C[C@]34CC[C@H]2O4)cc1.
What is the InChIKey of 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?
The InChIKey is LDMAKJJKIRCHON-BIZBXSGISA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13-2-4-14(5-3-13)19(27)24-10-15-16-11-26(18-7-9-23-20(22)25-18)12-21(16)8-6-17(15)28-21/h2-5,7,9,15-17H,6,8,10-12H2,1H3,(H,24,27)(H2,22,23,25)/t15-,16+,17+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 379.46 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155507632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).